GENERAL INFO
Title:
Mo-3
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193764
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C18H36MoNO2P2Na
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:
-1824.75926830
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0012
4.7399
-1.0430
4.8533
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.0814
-160.9756
-200.6808
-0.0024
0.0024
-5.3547
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1824.75926830
Eh
Zero-point correction
0.512706
Eh
Thermal correction to Energy
0.562976
Eh
Thermal correction to Enthalpy
0.564157
Eh
Thermal correction to Gibbs Free Energy
0.425105
Eh
Sum of electronic and zero-point Energies
-1824.246562
Eh
Sum of electronic and thermal Energies
-1824.196293
Eh
Sum of electronic and thermal Enthalpies
-1824.195111
Eh
Sum of electronic and thermal Free Energies
-1824.334163
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.7864
27.1167
33.2645
42.9273
49.3711
60.9341
63.9385
64.6382
73.9278
83.3007
84.2767
100.8939
109.7568
122.9944
145.0492
145.7191
161.2213
167.5008
172.3236
193.5864
196.2232
200.1069
217.0231
222.7465
224.3777
228.4570
238.4118
240.5268
245.6885
253.8175
255.4453
256.0332
256.1673
268.3865
272.1605
280.5608
289.5628
289.9265
347.5940
351.0556
356.8160
365.3298
375.8905
387.8751
416.7954
425.8524
450.6223
467.6399
475.8935
501.1836
515.3167
532.9496
539.7326
543.3124
557.6579
607.4835
628.4306
628.8189
652.4736
654.1048
677.1882
698.1052
709.9568
785.5027
817.8134
903.7340
903.9031
907.6138
907.9738
911.7853
913.5775
916.8847
917.2786
959.5599
961.6485
964.9781
967.8674
970.2747
974.9084
977.1459
1017.1892
1018.5462
1026.7588
1042.4944
1046.0806
1097.8821
1119.9930
1121.4071
1127.4035
1129.7311
1153.1764
1169.5344
1170.8569
1171.8663
1174.9584
1175.9397
1188.4629
1197.0305
1226.8910
1242.6465
1245.6013
1255.4228
1256.5921
1276.9282
1281.0417
1309.0914
1309.4833
1312.2859
1313.0108
1334.8445
1370.2309
1371.2686
1374.3279
1375.9546
1377.6888
1388.3580
1389.2322
1392.9533
1393.9797
1414.7843
1416.2889
1438.0846
1440.2653
1443.9150
1444.2969
1445.0410
1447.0011
1449.8072
1451.8547
1457.5245
1458.7014
1461.1984
1461.7310
1465.1539
1466.1599
1466.7255
1471.8762
1473.7662
1480.4835
1682.3048
1770.0484
2897.2032
2903.1707
2922.3967
2927.4734
3009.2590
3012.2538
3012.2974
3012.5387
3013.5806
3014.6643
3015.5655
3015.6053
3019.6532
3019.7494
3021.1059
3021.4253
3023.3687
3023.9419
3084.0523
3084.2077
3086.0284
3090.1976
3090.2745
3090.5686
3092.0010
3092.3768
3097.9046
3098.0107
3104.2515
3104.2761
3113.8584
3113.9720
3114.6347
3115.8747
3124.1243
3124.1907
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0012
4.7399
-1.0430
4.8533
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.0814
-160.9756
-200.6808
-0.0024
0.0024
-5.3547
Report data
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