GENERAL INFO
Title:
/OPTFREQ TS_A3PPA4P_EXO_B
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/674
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Artigas, Albert
Formula:
C 64 H 57 N 1 O 4 P 2 Rh 1 S 1
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4020.16454787
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4665
5.0138
-3.8325
6.4790
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-343.6414
-372.1034
-402.5634
1.5546
-22.5268
6.6114
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4020.16454787
Eh
Zero-point correction
1.042989
Eh
Thermal correction to Energy
1.107186
Eh
Thermal correction to Enthalpy
1.108130
Eh
Thermal correction to Gibbs Free Energy
0.940014
Eh
Sum of electronic and zero-point Energies
-4019.121558
Eh
Sum of electronic and thermal Energies
-4019.057362
Eh
Sum of electronic and thermal Enthalpies
-4019.056418
Eh
Sum of electronic and thermal Free Energies
-4019.224534
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-822.2581
9.4993
11.7100
18.6782
21.2672
22.9585
30.9446
33.4598
35.1375
36.6319
40.3290
42.1369
48.2206
49.2027
50.3627
57.0704
58.6236
62.4329
65.8470
66.9028
68.5573
77.9182
79.0138
86.2809
88.3305
97.6917
103.6070
104.9691
107.5444
111.3626
117.1350
121.2534
127.0492
130.9636
137.5652
148.9716
153.4480
162.1106
167.9148
169.7913
176.9972
184.9228
187.5586
203.1405
216.6118
219.4722
224.3632
229.4697
230.0259
234.4058
239.8939
242.3967
249.4259
254.1605
260.2607
265.1420
265.3324
268.7031
275.1739
300.0286
310.6308
313.4447
321.6971
325.7453
328.1681
332.4594
334.9873
338.3006
364.2692
370.8196
390.2349
405.7788
408.6833
409.8644
412.9073
414.3744
416.2991
417.6953
421.7136
425.4485
427.6281
435.4251
443.0037
447.3444
449.9542
455.6193
460.0484
462.1368
483.2610
487.4006
492.6191
497.2008
506.1183
508.8335
518.5840
520.8139
524.1982
525.7973
528.5142
536.8599
538.6157
544.2104
547.6947
563.8882
589.6206
593.2354
599.5728
611.1718
626.8642
627.1182
627.5701
627.9644
629.0671
632.0816
642.3762
649.8076
655.6628
662.4663
686.0335
690.0000
693.1386
697.8430
701.5061
710.0766
712.0708
714.1869
715.8307
716.5330
716.8646
721.3285
726.2239
731.3227
762.1302
763.7801
764.7295
766.6949
767.1876
769.1692
799.1126
799.9271
805.6213
816.4993
818.5248
821.4747
825.2227
829.1826
833.6857
835.3542
852.8597
855.9112
860.9730
866.9893
868.4069
870.5429
873.2767
874.1167
876.1493
882.6536
884.4765
894.8535
899.3665
903.1972
905.3402
931.2343
944.7644
947.8306
952.2636
955.3344
959.9580
962.3971
963.7502
969.7507
976.5712
977.3703
977.6169
988.3133
990.0144
992.7685
998.3780
1001.1461
1003.4257
1004.1073
1010.7324
1011.3329
1011.8669
1012.3816
1013.6241
1014.0477
1014.2607
1015.9338
1017.9390
1021.3521
1021.9986
1026.5535
1027.7868
1033.3648
1043.5725
1045.6796
1046.1654
1046.4738
1050.6495
1050.7456
1050.8372
1054.8631
1055.9169
1061.2687
1071.1438
1071.7998
1078.9098
1100.1953
1102.0563
1107.4952
1107.8311
1108.3346
1108.4695
1110.7343
1112.1281
1113.2017
1118.2434
1130.5108
1131.3105
1139.9330
1141.5395
1154.6761
1163.8649
1168.0033
1174.1670
1175.8599
1181.8771
1182.1559
1185.0131
1185.5340
1186.8867
1191.7010
1192.6785
1200.1493
1201.1498
1203.5467
1204.9595
1205.9453
1216.8687
1218.3601
1222.2500
1229.1418
1234.9782
1236.0861
1236.2113
1248.6177
1250.8900
1256.7532
1267.2305
1274.6361
1281.9617
1287.9888
1289.6503
1306.0637
1309.8535
1313.9798
1316.6466
1318.3645
1321.0469
1326.2982
1337.8694
1340.1984
1356.0718
1356.4010
1357.7622
1357.9105
1359.6429
1361.8887
1368.7494
1370.6023
1375.2899
1381.0261
1386.5307
1397.5771
1397.6161
1411.8546
1412.6759
1417.4077
1422.0094
1427.5903
1428.5245
1428.6730
1448.3973
1451.2362
1451.4316
1454.7723
1454.8770
1455.3164
1459.3642
1460.3045
1464.1113
1464.6729
1469.0736
1471.5522
1474.0683
1482.0015
1486.8238
1488.0452
1498.4028
1506.1261
1506.2429
1510.1756
1512.5708
1514.9800
1520.9874
1542.2600
1543.5460
1549.2421
1600.6374
1601.9603
1619.2269
1621.6258
1624.1723
1624.3947
1624.8245
1632.8244
1634.0146
1637.4690
1637.9350
1638.2070
1638.6706
1645.7458
1669.1522
1669.6144
1767.7489
1846.2949
3011.2584
3016.9149
3033.8542
3037.8733
3044.1274
3044.4827
3055.2240
3059.4664
3075.0220
3087.6119
3097.1590
3102.8861
3115.4686
3125.8897
3127.4412
3130.1588
3133.1252
3133.5044
3166.9663
3172.6857
3173.6785
3174.1380
3174.8790
3176.5424
3177.0205
3177.1080
3179.5207
3179.8688
3181.6680
3184.2608
3184.4164
3184.8766
3185.0458
3185.1114
3185.3274
3190.0815
3191.2206
3193.9262
3196.9146
3197.3508
3199.9526
3200.7285
3202.3160
3203.2892
3204.0737
3206.8614
3210.8814
3211.2216
3211.8983
3212.6420
3216.8567
3217.8315
3220.3112
3228.6261
3244.4955
3247.5615
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4665
5.0139
-3.8325
6.4790
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-343.6419
-372.1041
-402.5638
1.5547
-22.5270
6.6114
Report data
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