GENERAL INFO
Title:
Mo-ts-12-13
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193727
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C27H51MoN2O4P2Na
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:
-2381.61995093
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3574
2.5781
-4.1296
7.2389
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-228.0044
-236.4751
-275.1422
6.2420
-7.9200
0.5658
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2381.61995093
Eh
Zero-point correction
0.742620
Eh
Thermal correction to Energy
0.812925
Eh
Thermal correction to Enthalpy
0.814107
Eh
Thermal correction to Gibbs Free Energy
0.634433
Eh
Sum of electronic and zero-point Energies
-2380.877331
Eh
Sum of electronic and thermal Energies
-2380.807026
Eh
Sum of electronic and thermal Enthalpies
-2380.805844
Eh
Sum of electronic and thermal Free Energies
-2380.985518
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1116.3924
16.4840
36.0979
40.8277
44.4090
46.8312
58.5582
60.7010
62.3070
65.9527
69.2994
74.0940
78.0130
89.3177
94.1511
96.8582
101.7403
104.1879
107.6795
111.5915
113.6102
123.4536
135.7193
141.6030
142.9100
145.5990
153.8421
161.8310
176.3405
184.7089
191.6774
196.8699
205.7277
206.2949
213.3530
216.3405
220.5152
226.5166
229.1013
234.8712
246.0615
246.8084
253.3199
254.4103
260.9585
263.9986
269.2168
272.9618
274.2002
279.4179
296.5226
300.4629
304.8263
310.4416
318.7108
322.5615
330.6176
351.0891
357.5931
368.8471
374.1366
382.7413
386.6486
395.9388
398.9249
420.5004
427.9012
432.8649
445.5149
468.1936
470.1379
502.5516
504.4761
511.8553
521.0972
548.3083
562.7606
568.2798
573.3293
616.2385
618.8608
622.9691
625.0106
625.4814
646.2571
647.1005
685.8152
690.6660
692.4904
702.3066
716.3735
772.0344
789.1566
832.4550
833.1928
861.3791
904.9253
906.1800
908.3952
908.7040
909.0307
915.8206
917.0562
921.0542
923.7544
949.2457
962.0873
962.5987
965.6637
966.8575
967.6053
970.2148
976.9104
986.9588
990.6269
1006.3911
1017.2687
1017.9152
1018.9438
1048.5000
1051.3042
1053.0450
1075.2723
1079.6960
1095.0980
1098.3223
1111.0005
1112.9968
1120.0096
1125.6428
1128.9582
1132.9055
1142.8555
1151.3802
1155.0804
1157.7023
1168.9524
1170.3974
1176.5536
1178.6106
1179.7176
1183.8505
1189.7740
1206.3214
1229.8169
1247.3591
1250.0090
1250.7860
1253.8122
1260.3418
1276.4824
1280.1922
1285.3711
1304.0410
1304.9910
1315.3021
1323.0681
1324.9248
1328.0719
1333.6677
1351.7580
1368.6987
1370.2479
1372.6236
1374.2636
1377.6738
1378.8322
1385.4776
1387.1207
1390.2369
1390.6344
1392.6255
1410.9314
1418.9068
1424.4513
1435.6573
1439.6827
1441.0529
1444.0352
1445.8971
1446.8421
1449.4373
1449.8993
1453.6252
1455.0872
1456.7424
1458.2126
1459.5091
1460.7561
1461.3227
1463.8181
1465.8214
1466.0999
1467.4666
1470.3563
1471.4623
1471.9347
1474.2219
1478.9958
1519.1336
1529.4392
1554.0966
1561.9240
1615.0984
1662.0899
1669.1073
1676.2163
1782.3827
2790.7110
2816.0491
2905.1712
2952.5666
2975.2779
2981.2155
2982.7695
3007.1440
3008.7057
3010.3730
3010.6771
3013.1682
3014.5553
3015.1673
3015.2544
3018.4272
3018.6034
3019.9730
3028.2906
3036.0910
3037.7387
3038.8554
3054.2271
3055.8811
3082.0877
3083.1538
3086.7070
3089.0542
3089.5341
3091.2688
3091.9423
3093.8941
3094.1567
3100.8161
3103.4270
3104.1750
3109.6528
3113.1883
3115.2687
3118.6347
3122.4447
3125.4988
3129.0743
3163.2276
3173.6915
3177.1570
3180.8979
3194.0980
3199.3394
3208.0527
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3574
2.5781
-4.1296
7.2389
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-228.0044
-236.4751
-275.1422
6.2420
-7.9200
0.5658
Report data
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