GENERAL INFO
Title:
/in_vacuum Pd(PR3)(Toluene)2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8578
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 32 H 31 P 1 Pd 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1705.70118510
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5582
1.0840
-1.2245
1.7280
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.1171
-197.2070
-242.0516
19.2270
-2.0805
-0.5777
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1705.70118510
Eh
Zero-point correction
0.517411
Eh
Thermal correction to Energy
0.551949
Eh
Thermal correction to Enthalpy
0.552893
Eh
Thermal correction to Gibbs Free Energy
0.445439
Eh
Sum of electronic and zero-point Energies
-1705.183774
Eh
Sum of electronic and thermal Energies
-1705.149236
Eh
Sum of electronic and thermal Enthalpies
-1705.148292
Eh
Sum of electronic and thermal Free Energies
-1705.255747
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.6488
17.0293
25.8616
30.5010
35.6538
40.9239
44.0465
48.5486
48.8415
52.6704
58.4424
65.3848
69.5316
75.3542
78.8105
83.6958
92.6288
97.9983
111.4761
128.5050
164.4647
178.7504
192.5576
205.7089
207.6563
210.9730
220.0371
241.6425
250.0885
265.7168
274.5366
337.2434
338.0662
387.3361
392.1888
397.0116
400.2669
418.5914
420.5450
421.2538
437.2144
458.3620
465.2126
484.9062
496.7199
506.4076
508.5812
511.6844
602.9132
604.9196
608.2327
609.1801
609.2354
663.1067
665.9862
671.9317
682.3955
684.3117
686.4813
688.0491
692.2307
712.2660
724.5148
726.8706
729.7390
733.1973
768.2289
775.9009
799.8644
811.2387
827.9016
831.6270
834.6023
846.0132
862.6115
889.9686
897.2928
905.2574
906.1188
919.7494
921.5677
944.5262
946.3547
950.1984
953.6437
958.1889
960.5660
962.3140
962.6304
964.7409
965.5951
981.5479
982.1594
982.4129
983.4465
989.2088
1014.2661
1018.2852
1021.4801
1021.9458
1022.1849
1022.7429
1061.0808
1073.7396
1074.2749
1075.0029
1077.8067
1079.3427
1081.6060
1085.6289
1129.1856
1151.1702
1151.8595
1152.2538
1152.3892
1161.6935
1163.1364
1174.3820
1177.2592
1179.3376
1195.1843
1196.6534
1291.5728
1293.8817
1294.1115
1296.9266
1298.6757
1350.0398
1350.6245
1353.4266
1356.1403
1360.6920
1362.7450
1364.1424
1400.6338
1414.6437
1421.8038
1423.3368
1426.2758
1433.7228
1436.1741
1445.8824
1453.4565
1458.6084
1466.1475
1466.8262
1467.7682
1469.5914
1526.0765
1572.1189
1572.9329
1574.2411
1577.0535
1582.7153
1587.9936
1588.9685
1590.1890
1593.4366
2960.3074
2969.8308
3018.6903
3033.1252
3061.4341
3062.0824
3092.0143
3099.8053
3100.5202
3103.3391
3103.9188
3107.6191
3109.1675
3109.5267
3112.7692
3114.5659
3115.2339
3118.0246
3121.1806
3121.5553
3122.3442
3122.9264
3124.5892
3126.3765
3128.5646
3131.5098
3136.2489
3138.2913
3139.2595
3141.9023
3143.6708
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5582
1.0840
-1.2245
1.7280
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.1171
-197.2070
-242.0516
19.2270
-2.0805
-0.5777
Report data
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