GENERAL INFO
Title:
Mo-5
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193760
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C18H38MoNO2P2Na
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:
-1825.95569644
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0039
4.2059
9.0590
9.9878
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.9387
-167.2454
-205.3691
0.0146
-0.0033
0.2393
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1825.95569644
Eh
Zero-point correction
0.532520
Eh
Thermal correction to Energy
0.583622
Eh
Thermal correction to Enthalpy
0.584804
Eh
Thermal correction to Gibbs Free Energy
0.446022
Eh
Sum of electronic and zero-point Energies
-1825.423177
Eh
Sum of electronic and thermal Energies
-1825.372074
Eh
Sum of electronic and thermal Enthalpies
-1825.370893
Eh
Sum of electronic and thermal Free Energies
-1825.509674
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.4928
36.6812
45.1619
47.4256
53.2054
64.9333
68.8413
72.5407
90.2427
93.0601
98.3836
107.2314
112.1544
129.3848
129.4023
136.1030
150.0497
167.9985
172.1576
194.3899
194.7505
195.7387
197.1094
207.5712
215.7708
224.2004
238.0520
239.4596
246.0175
247.1559
254.9155
261.5439
262.8530
291.7502
295.5505
298.4843
307.6260
311.3769
348.2744
351.0067
359.6169
363.1148
367.1723
382.7528
396.0755
427.4578
435.2607
462.4792
465.7755
474.2745
477.6908
498.8292
500.9477
507.3132
534.7476
568.3639
611.2463
619.0806
630.1150
633.2001
655.1809
674.4045
676.4715
679.5893
773.5457
809.4610
820.0878
895.6183
897.4001
898.0832
903.2499
903.6774
910.9252
911.0188
917.0608
917.1567
943.6589
957.2955
957.6662
965.1484
965.3377
967.4120
985.2556
1013.0567
1015.0210
1017.8605
1044.0819
1048.9612
1079.6662
1110.1373
1114.6077
1115.1823
1118.1346
1120.7256
1151.0159
1168.8576
1169.0892
1175.9442
1176.1579
1185.2379
1188.6605
1225.2906
1248.4041
1248.5823
1250.7399
1252.0639
1259.2800
1287.5485
1307.7167
1309.4317
1310.1880
1310.3384
1310.6123
1332.5029
1369.6369
1369.7607
1376.4402
1376.6121
1386.1370
1386.3457
1387.5560
1391.3331
1391.7375
1418.1381
1422.3298
1440.6031
1440.9346
1442.0377
1442.2822
1447.3454
1447.6427
1453.6354
1454.2740
1458.2060
1460.3642
1462.4142
1462.6577
1463.5021
1464.5482
1465.4737
1469.4603
1470.3643
1470.4274
1470.7000
1756.7556
1876.9831
2969.1609
2971.1098
3003.9310
3004.1197
3008.1411
3008.3134
3012.7882
3012.8472
3018.2394
3018.5009
3019.5015
3019.6235
3020.3959
3020.8043
3021.9686
3022.5205
3061.1569
3063.2902
3082.9012
3083.0894
3088.7204
3088.7663
3090.0601
3090.2687
3093.8964
3094.0195
3097.7742
3097.8943
3101.8191
3101.9551
3116.5901
3116.7203
3120.0621
3120.1356
3123.3909
3123.4506
3496.2675
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0039
4.2059
9.0590
9.9878
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.9387
-167.2454
-205.3691
0.0146
-0.0033
0.2393
Report data
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