GENERAL INFO
Title:
/no_Dispersion Pd(PR3)2(Toluene)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8582
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 43 H 38 P 2 Pd 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Toluene
Eps= 2.374100
Eps(inf)= 2.238315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2469.75314423
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0009
1.1757
2.7316
2.9739
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-275.9460
-254.8930
-239.1086
11.3344
26.7444
28.7539
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2469.75314423
Eh
Zero-point correction
0.659620
Eh
Thermal correction to Energy
0.704086
Eh
Thermal correction to Enthalpy
0.705030
Eh
Thermal correction to Gibbs Free Energy
0.576326
Eh
Sum of electronic and zero-point Energies
-2469.093524
Eh
Sum of electronic and thermal Energies
-2469.049058
Eh
Sum of electronic and thermal Enthalpies
-2469.048114
Eh
Sum of electronic and thermal Free Energies
-2469.176818
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6153
20.4317
23.8817
27.4480
34.4004
37.0120
39.3828
43.6682
44.4439
47.0107
51.0102
53.8323
54.4454
60.5080
60.9534
63.5778
69.9473
70.3605
72.7085
79.9596
81.9083
89.7954
103.2177
110.8972
128.1893
157.2434
175.3891
185.3521
188.1809
195.5901
199.1988
210.6718
213.7167
215.9651
233.5890
240.1592
241.7115
244.9797
246.5383
263.9399
265.0530
335.7637
389.7216
393.3022
393.7633
395.7498
400.1688
400.5735
406.7112
413.1000
415.6616
420.0182
425.0867
433.0812
435.9011
483.5010
486.4217
490.7744
492.6476
495.2458
504.1242
504.7309
515.9448
595.2645
606.7750
607.0679
607.7646
608.0268
608.4503
609.0087
666.9187
668.3904
670.0216
679.9811
680.8973
683.7913
684.3332
685.3868
686.7372
687.4159
688.3170
689.7578
691.0046
712.3917
724.7451
728.5131
729.4166
730.8779
733.9935
734.9238
770.1657
798.8706
825.8977
829.7606
831.6043
832.9092
835.5774
839.4078
845.7987
883.1082
888.6804
896.4753
900.8335
900.9205
907.4617
911.8226
931.2523
945.7177
946.4239
950.9284
951.4007
953.1499
954.5632
959.3606
959.8719
964.5288
964.9366
965.7477
966.6607
972.0730
975.4396
978.7164
979.7094
980.1440
980.8968
981.3229
982.1203
1005.5711
1015.6892
1019.9278
1020.6582
1020.9348
1021.1852
1021.4186
1022.5736
1055.4651
1068.6548
1070.2547
1070.8070
1071.6725
1072.6525
1073.2725
1073.9760
1074.6700
1076.3743
1078.0063
1080.6061
1081.0095
1126.8130
1143.1305
1143.1379
1143.3248
1143.4720
1143.6164
1144.9456
1145.3011
1165.8225
1166.5868
1168.8643
1169.8124
1172.7146
1175.7327
1186.1545
1287.0237
1287.2955
1287.9234
1288.0737
1290.6365
1294.3956
1296.5285
1347.1246
1347.7910
1348.4637
1348.6806
1351.8026
1351.9470
1358.0053
1364.5557
1394.5555
1418.8638
1419.6364
1419.7647
1420.6136
1422.9511
1423.4961
1424.1717
1439.5620
1445.2953
1463.2876
1463.6945
1464.5152
1464.8691
1465.1544
1467.6637
1550.6798
1570.2790
1573.1960
1573.6803
1573.8188
1575.9334
1576.1825
1577.5636
1585.4671
1585.9179
1586.6528
1587.0987
1588.0379
1588.7724
2968.4097
3028.4309
3058.8171
3095.6507
3100.8505
3101.4058
3106.6952
3107.2351
3111.3748
3112.0994
3114.4988
3114.6854
3116.0945
3116.3534
3117.0000
3117.9241
3118.7291
3121.2306
3121.5702
3125.3882
3125.5864
3126.1946
3127.8786
3128.5882
3130.5694
3133.1668
3134.1921
3134.3310
3134.5191
3135.2014
3136.2529
3137.2872
3140.9028
3141.6161
3141.7528
3142.0076
3142.6112
3142.8462
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0009
1.1757
2.7316
2.9739
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-275.9460
-254.8930
-239.1086
11.3344
26.7444
28.7539
Report data
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