GENERAL INFO
Title:
Mo-14
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193851
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C27H51MoN2O4P2Na
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
373.150 K
Pressure
50.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
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:
-2381.62157317
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5090
2.2110
-5.4109
6.3609
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-234.3684
-238.5770
-273.8388
9.0666
-13.1383
-0.6104
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2381.62157317
Eh
Zero-point correction
0.745296
Eh
Thermal correction to Energy
0.816215
Eh
Thermal correction to Enthalpy
0.817396
Eh
Thermal correction to Gibbs Free Energy
0.635332
Eh
Sum of electronic and zero-point Energies
-2380.876278
Eh
Sum of electronic and thermal Energies
-2380.805358
Eh
Sum of electronic and thermal Enthalpies
-2380.804177
Eh
Sum of electronic and thermal Free Energies
-2380.986241
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.4281
22.8966
34.9048
38.7359
41.6482
49.4382
57.5166
59.7422
67.4281
70.5295
75.9253
76.3721
83.7135
88.6980
94.3187
99.0346
101.8264
104.4811
109.2607
117.0874
121.7168
130.1261
136.3187
143.4821
145.6307
152.1953
165.3867
168.8142
173.9493
190.2667
191.7536
201.0309
201.6371
203.6405
208.3994
216.7317
220.2037
223.3991
227.3541
232.1149
241.6485
246.3096
251.8322
253.5439
259.3796
261.3631
269.5045
273.5128
298.0004
303.6690
305.6617
311.3767
317.6533
329.8333
333.8200
336.5277
349.5792
353.3947
359.8411
369.5775
375.6475
380.0685
387.9617
390.8412
401.8278
419.1460
429.6354
435.4956
449.1012
468.2286
470.6408
511.3837
518.3750
521.1479
529.3541
548.9854
565.2923
571.9480
614.0201
620.2737
620.9197
623.7541
629.0530
643.4190
645.1734
685.5514
691.8987
697.4236
698.3096
740.2303
760.5255
785.1222
786.5680
826.8411
831.3412
885.2016
903.8864
907.9194
911.6622
913.0991
913.3430
914.2446
918.0475
918.7757
924.0886
950.3992
960.3249
960.8640
964.1967
964.9174
965.2614
965.8775
983.8482
986.2121
995.0033
997.7247
1016.6219
1017.9498
1031.7318
1049.8546
1053.4185
1057.1284
1077.4980
1100.4415
1104.2412
1109.7992
1111.7746
1112.2073
1116.7725
1121.6446
1126.2716
1127.5953
1137.4441
1153.3495
1163.0053
1166.3481
1172.2847
1174.3388
1176.3687
1178.9559
1179.8313
1185.8822
1186.4508
1196.9137
1205.3982
1222.1447
1224.5573
1246.1593
1248.6164
1258.6947
1266.8389
1269.2393
1276.3619
1283.0942
1303.5861
1305.7591
1315.4026
1323.2455
1332.1595
1333.4090
1345.9728
1365.5830
1366.3877
1368.5008
1372.9306
1374.4344
1377.2645
1386.9697
1387.1019
1390.6895
1392.0130
1393.8360
1412.2952
1414.6750
1420.7102
1428.3937
1436.4081
1438.9903
1440.4975
1443.4139
1444.4728
1446.8463
1447.8084
1448.4286
1449.6391
1452.9364
1454.8530
1456.6767
1457.4674
1462.2535
1463.4860
1466.0713
1466.3061
1467.8235
1469.0472
1469.7271
1470.2153
1473.2420
1474.4544
1482.5334
1485.0740
1525.3088
1575.9276
1638.5684
1663.9700
1672.3044
1773.1816
2190.9228
2890.1251
2903.6417
2918.2250
2930.0442
2951.7717
2975.0150
2983.1611
3002.6560
3003.8359
3007.7174
3009.2733
3010.7207
3014.9722
3015.6555
3016.3433
3016.6925
3017.5167
3018.4654
3020.8062
3035.4804
3037.2484
3045.7872
3054.0348
3078.9875
3080.9424
3082.2800
3082.6944
3082.8555
3086.4692
3092.9370
3094.1288
3094.4043
3096.9183
3097.4733
3099.0700
3101.5023
3107.3039
3111.3674
3120.4645
3123.9533
3124.0351
3124.6987
3126.3872
3136.5352
3166.9046
3177.9639
3187.1080
3198.1754
3213.8935
3477.3029
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5090
2.2110
-5.4109
6.3609
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-234.3684
-238.5770
-273.8388
9.0666
-13.1383
-0.6104
Report data
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