GENERAL INFO
Title:
Proton_transfer
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193700
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C19H40MoNO3P2Na
Calculation type:
Single point Structure
Method(s):
RM06
Temperature
373.150 K
Pressure
50.00000 atm
ATOM INFO
Atomic coordinates [Å]
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:
-1940.43500138
Eh
Zero-point correction
0.560538
Eh
Thermal correction to Energy
0.615712
Eh
Thermal correction to Enthalpy
0.616894
Eh
Thermal correction to Gibbs Free Energy
0.468616
Eh
Sum of electronic and zero-point Energies
-1939.874463
Eh
Sum of electronic and thermal Energies
-1939.819289
Eh
Sum of electronic and thermal Enthalpies
-1939.818107
Eh
Sum of electronic and thermal Free Energies
-1939.966386
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1150.1430
29.6120
32.9566
44.7325
50.6421
58.1439
66.7444
68.4922
71.6768
78.2481
80.2114
83.4764
88.2983
92.1242
101.9912
106.2038
131.6543
142.8854
144.5350
149.6654
155.8465
163.7418
165.6245
177.1306
190.8514
198.4971
202.8482
214.2239
220.0863
225.4099
232.7056
240.7803
245.5785
248.5375
249.1018
252.0326
253.8001
255.0593
261.6582
266.9950
274.4880
293.3898
298.9731
314.5392
342.6675
345.4154
353.4645
360.2501
367.8517
379.8546
399.1322
423.5195
434.4531
460.6439
465.3828
496.8923
502.9296
511.8041
537.2123
545.1743
567.4274
598.8975
618.5662
622.5371
644.5100
644.5790
664.5984
684.0707
687.9757
698.1145
792.2654
824.0682
900.3184
903.5639
904.0415
906.2500
912.4405
913.2867
914.4470
916.3685
955.4603
957.3343
960.0196
962.3589
964.5250
979.4919
985.1901
1009.4172
1017.8761
1019.6560
1045.3069
1050.5406
1087.4800
1093.9428
1119.7223
1122.5082
1127.6736
1131.6309
1134.5096
1161.6518
1164.9789
1170.7111
1171.1839
1174.4043
1175.1671
1191.9630
1213.4871
1226.7670
1245.3612
1247.1765
1262.4386
1264.2023
1276.1377
1291.2853
1300.5659
1312.9910
1313.3188
1316.5762
1318.7623
1338.4450
1358.2077
1370.3291
1371.1583
1373.4792
1373.8559
1384.1796
1386.6916
1389.9295
1391.4715
1393.2364
1406.4791
1410.3150
1428.7608
1434.6862
1437.4969
1438.9575
1440.4861
1440.6232
1441.5923
1451.2230
1451.7774
1455.7436
1457.5771
1457.8495
1458.4615
1459.6694
1461.5413
1463.7468
1466.8045
1469.0880
1475.2778
1499.1319
1567.5350
1606.2855
1689.5936
1791.5325
2534.3091
2861.1207
2878.5716
2949.9890
2955.3595
3002.0493
3011.7652
3011.9679
3012.8062
3013.6550
3014.0181
3016.4263
3016.7110
3019.2939
3020.2646
3021.3481
3022.5029
3026.0482
3032.4587
3035.0618
3037.6342
3086.6519
3088.3917
3092.8188
3092.8445
3095.6630
3095.7990
3096.7383
3099.0378
3100.8849
3101.0472
3105.7399
3105.8863
3109.2085
3112.6174
3119.8324
3120.9052
3120.9631
3123.1543
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0304
10.0548
-0.3681
10.0616
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-180.0609
-192.4914
-209.7276
-2.0922
-0.2207
9.2953
Report data
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