GENERAL INFO
Title:
/ACET/OPTFREQ WILKINSON
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/994
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 54 H 45 Cl 1 P 3 Rh 1
Calculation type:
Geometry optimization Minimum
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:
-3679.83632010
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2088
-4.3746
2.6524
5.1201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-354.2868
-372.9296
-360.4083
2.2276
-0.1782
4.9090
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3679.83632010
Eh
Zero-point correction
0.828753
Eh
Thermal correction to Energy
0.882062
Eh
Thermal correction to Enthalpy
0.883006
Eh
Thermal correction to Gibbs Free Energy
0.738783
Eh
Sum of electronic and zero-point Energies
-3679.007567
Eh
Sum of electronic and thermal Energies
-3678.954258
Eh
Sum of electronic and thermal Enthalpies
-3678.953314
Eh
Sum of electronic and thermal Free Energies
-3679.097537
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0591
20.9651
26.2121
28.5377
32.9410
38.7259
42.9447
47.2787
49.0438
55.3968
56.9334
60.8061
61.5046
65.8477
68.2197
68.9466
73.2148
74.4317
78.1547
80.6771
85.2401
88.0083
93.6758
102.4917
103.9424
106.7271
111.9099
115.1163
119.3578
128.1514
138.4453
154.4898
165.1273
191.4519
193.3539
204.0696
213.1492
215.9889
217.1732
227.3067
236.7733
240.2210
241.2019
248.4601
253.8548
255.9110
260.5151
261.8507
262.7424
268.7920
273.2527
275.2315
276.6771
291.0103
408.5490
409.8132
410.0782
414.0475
416.7437
417.3734
420.5392
421.8127
423.4218
427.6775
429.9276
432.0791
433.6712
440.5553
444.5875
461.8467
467.6021
473.6405
498.3014
501.2375
505.0593
517.0743
518.7190
521.3796
532.1884
534.9392
548.6001
627.8206
628.1087
628.4525
628.8586
629.1180
629.6105
630.2045
630.7324
631.7869
690.7764
690.8675
692.0499
700.0207
702.9644
703.7696
706.4431
708.3502
709.3804
711.2426
712.6072
714.7457
717.1232
718.3392
720.4061
723.2001
724.5198
726.5088
757.0014
758.9684
760.2365
762.2472
762.7260
764.4834
768.1535
768.4227
769.3864
857.4142
863.6726
864.1877
871.7177
872.5355
873.6887
875.8193
878.1082
879.7121
935.3654
940.5612
943.9693
946.6917
949.1841
950.0826
952.8104
955.7846
958.5007
986.7265
991.9420
993.4480
999.0043
999.4797
1001.2148
1003.2389
1004.5600
1007.5657
1007.7093
1011.1644
1011.6822
1011.8151
1012.5299
1012.8742
1013.2370
1013.6275
1014.5142
1015.3941
1016.1126
1016.5637
1017.8037
1019.8181
1021.2153
1022.7678
1023.1424
1024.6578
1047.3866
1047.8520
1048.0102
1048.3847
1048.7510
1049.1535
1049.7372
1050.1303
1050.5463
1102.0317
1102.5207
1102.9400
1103.4974
1103.5978
1104.4440
1104.6061
1105.3737
1105.7149
1107.2855
1108.1683
1109.3983
1110.1805
1111.4265
1111.8765
1112.1874
1113.0253
1117.9939
1179.0368
1179.1848
1179.3026
1179.4307
1179.6162
1180.1689
1180.5578
1180.7617
1181.2177
1205.4357
1207.2664
1208.1721
1210.3411
1210.7426
1211.4468
1214.9248
1217.9666
1219.7170
1316.6224
1318.2764
1319.6348
1320.3417
1321.0800
1322.5052
1328.1043
1329.0900
1330.0549
1352.8551
1354.5231
1354.8963
1355.3441
1356.3988
1356.5152
1358.0840
1358.9640
1359.3783
1458.2632
1458.7602
1458.8928
1460.2874
1460.7501
1461.6789
1464.1961
1464.9145
1465.6757
1507.9796
1508.1444
1509.3366
1510.1597
1510.6645
1510.7574
1511.0701
1512.8059
1513.1217
1619.4032
1620.4614
1620.6860
1620.8283
1621.2785
1622.3421
1623.9159
1624.0796
1625.0608
1636.8806
1637.0674
1637.7899
1638.2585
1639.1499
1639.2187
1639.5379
1640.2811
1641.1571
3165.4397
3166.6070
3166.7085
3166.8390
3167.3894
3168.2716
3168.6504
3169.0050
3169.3770
3175.9955
3178.1531
3179.2437
3180.0879
3181.1819
3181.5367
3181.7659
3182.4353
3182.9657
3185.1627
3188.1975
3188.8069
3192.5527
3192.8236
3193.0728
3193.2963
3193.7900
3195.5643
3195.6047
3196.4783
3199.1739
3199.2158
3200.4297
3200.4982
3201.9621
3205.8279
3206.2762
3209.4591
3211.2327
3211.6100
3213.1569
3214.0158
3214.5126
3227.3099
3228.6317
3228.7796
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2092
-4.3744
2.6526
5.1201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-354.2882
-372.9286
-360.4098
2.2266
-0.1783
4.9074
Report data
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