GENERAL INFO
Title:
Mo-ts-14-15
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193747
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C19H42MoNO3P2Na
Calculation type:
Geometry optimization TS
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:
-1941.61009948
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1076
-11.2111
-2.0013
11.3888
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.8720
-193.0545
-213.5294
-0.5314
-0.1101
-5.0090
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1941.61009948
Eh
Zero-point correction
0.579095
Eh
Thermal correction to Energy
0.635377
Eh
Thermal correction to Enthalpy
0.636558
Eh
Thermal correction to Gibbs Free Energy
0.487271
Eh
Sum of electronic and zero-point Energies
-1941.031004
Eh
Sum of electronic and thermal Energies
-1940.974723
Eh
Sum of electronic and thermal Enthalpies
-1940.973541
Eh
Sum of electronic and thermal Free Energies
-1941.122829
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-825.1053
33.5056
41.3266
51.0650
55.5145
57.6270
60.7625
65.7420
69.2658
74.3815
83.2946
86.3642
89.7792
102.8277
105.4429
110.3234
120.1624
127.5844
138.0805
147.8618
152.7391
157.6020
166.9594
182.0669
195.2987
211.3087
221.4634
222.2574
227.5944
230.3528
237.7406
240.4143
242.0054
249.6075
253.7126
255.8565
256.7704
267.4432
271.1321
273.6644
296.0444
297.7313
310.9621
318.4731
338.8249
349.3855
365.0642
367.0796
376.2714
380.3968
400.7181
402.0036
429.9311
436.4470
447.0434
466.2567
467.6795
501.5161
509.9514
511.1514
532.7202
550.2259
565.7544
572.4403
613.7424
622.2134
623.3940
643.6536
644.5419
675.3561
692.4621
696.5025
735.5485
758.1343
821.2177
833.8945
905.0942
905.6997
911.1890
911.6498
913.2028
914.2855
919.4673
920.7493
958.3563
961.4434
961.6632
965.8560
966.0524
985.0760
993.9913
1014.8892
1018.7504
1020.4244
1049.7070
1055.2141
1091.7458
1112.4930
1113.8823
1121.2743
1124.6333
1137.9344
1138.4423
1170.1659
1172.6474
1174.1966
1174.6613
1179.7184
1180.2197
1180.8483
1195.0001
1196.8331
1230.8475
1246.9308
1248.7619
1257.5533
1265.2588
1266.3277
1291.3774
1300.5969
1302.7033
1304.5927
1310.5881
1312.5974
1339.4758
1370.6110
1370.7631
1375.4016
1375.9616
1386.4538
1386.9484
1391.0848
1391.4957
1397.5223
1411.6443
1416.3579
1443.3389
1443.8308
1444.3684
1445.2393
1447.5825
1447.9804
1448.6233
1453.9204
1454.3964
1460.0703
1462.0766
1462.3744
1463.4053
1464.4985
1466.7181
1467.0920
1467.8406
1468.5434
1472.9839
1483.4781
1500.2183
1572.8885
1604.7841
1697.9316
1798.6773
2803.9824
2819.4508
2889.6301
2946.4263
2953.3541
2995.0789
2997.4900
3011.7811
3011.8899
3015.2365
3015.8929
3017.3845
3017.5062
3018.9615
3019.5011
3019.9944
3020.4364
3023.2464
3023.5798
3033.3171
3033.5692
3091.2692
3091.5655
3093.6318
3093.9581
3095.8024
3095.9384
3097.1262
3097.2967
3099.1892
3099.3845
3102.6901
3103.0871
3115.9319
3117.0228
3121.1925
3121.7391
3122.7685
3122.8685
3919.4085
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1076
-11.2111
-2.0013
11.3888
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.8720
-193.0545
-213.5294
-0.5314
-0.1101
-5.0090
Report data
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