GENERAL INFO
Title:
/ACET/OPTFREQ A5A6
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1019
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 42 H 36 Cl 1 P 2 Rh 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2875.53069796
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6617
2.2925
5.0541
5.5891
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.3784
-290.2098
-294.5643
-3.3810
1.5614
1.2150
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2875.53069796
Eh
Zero-point correction
0.647265
Eh
Thermal correction to Energy
0.689451
Eh
Thermal correction to Enthalpy
0.690395
Eh
Thermal correction to Gibbs Free Energy
0.572754
Eh
Sum of electronic and zero-point Energies
-2874.883433
Eh
Sum of electronic and thermal Energies
-2874.841247
Eh
Sum of electronic and thermal Enthalpies
-2874.840303
Eh
Sum of electronic and thermal Free Energies
-2874.957944
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-286.3609
22.4225
30.8888
37.0744
42.2765
47.6337
49.1206
54.4630
57.0507
61.1955
67.4711
69.6094
77.9255
83.6470
85.9091
88.9704
93.1690
98.0204
104.3189
117.1859
118.3984
128.3120
145.2729
149.0527
160.9954
170.9787
175.0772
195.5347
197.9548
218.2990
223.5065
233.6424
233.8325
242.6203
250.6561
252.7923
256.6230
258.3460
269.9682
277.3545
280.5204
291.2677
314.3812
356.8107
401.6669
407.7129
410.2459
412.1382
416.5445
421.5158
423.9473
430.3842
437.3007
439.2318
443.1210
457.2981
463.8414
470.5382
500.1128
502.3962
505.9993
522.1242
523.6536
524.6678
530.2914
537.3066
595.5651
621.4196
626.3434
627.6489
629.1054
629.5624
630.2694
630.9903
665.5296
692.4442
694.4749
700.8866
708.0841
709.0884
710.2256
711.6530
712.6126
716.8668
720.2573
724.8245
731.2051
732.7803
757.9518
760.7292
764.3337
766.3487
768.6739
769.4522
813.2236
827.2146
837.8765
846.0743
860.5025
864.4495
872.6902
876.8905
878.8088
884.5210
937.5735
941.6098
946.3254
950.7883
953.3725
960.3886
965.2662
968.9073
990.5854
993.1961
999.7311
1004.2812
1005.5313
1011.2770
1011.6174
1012.1184
1012.6111
1013.1036
1014.7491
1015.0266
1015.7651
1016.0998
1018.5116
1019.8262
1021.8319
1028.0581
1043.1203
1047.9450
1048.8377
1049.0443
1049.3749
1050.0406
1050.2265
1083.5631
1100.8664
1102.6717
1103.9728
1107.2034
1108.1798
1108.6016
1109.4101
1110.6632
1111.3769
1112.4323
1114.7935
1118.4654
1122.1679
1180.3283
1180.6742
1181.0421
1181.2707
1181.6949
1181.8477
1209.0885
1212.2350
1214.9277
1215.3869
1216.7492
1219.4097
1249.4526
1314.7088
1322.0166
1325.8383
1327.6774
1331.8373
1333.9324
1348.5137
1355.5715
1356.9933
1358.4002
1358.9616
1359.6045
1362.0522
1456.4140
1459.6911
1462.5801
1463.0135
1465.7811
1466.5380
1498.3813
1510.5617
1511.2480
1511.7251
1512.9302
1513.6454
1514.4304
1571.0328
1618.1284
1619.8146
1622.4501
1623.4777
1625.6294
1625.7453
1638.2978
1638.5627
1638.8339
1639.3273
1640.5554
1640.8622
1795.8490
3120.7164
3138.4316
3158.7748
3164.7011
3165.1790
3167.6255
3168.5912
3168.7938
3170.8217
3171.6825
3172.1498
3178.0280
3178.6268
3179.8822
3181.7330
3183.7009
3185.3875
3187.8631
3188.6591
3190.8494
3192.1409
3193.3539
3197.1892
3197.5133
3198.1346
3198.9500
3200.7845
3202.1559
3205.5785
3211.3855
3219.6346
3225.2189
3247.8416
3256.1307
3347.6338
3409.7563
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7000
1.8513
5.1405
5.5084
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.0122
-290.3645
-293.5733
-3.4515
0.9879
1.0488
Report data
This HTML file