GENERAL INFO
Title:
Post_proton_transfer
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193699
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C19H40MoNO3P2Na
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:
-1940.44236538
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9789
6.0230
-0.4579
7.8279
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.7469
-201.1729
-208.2975
11.0306
-6.1446
-11.9293
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1940.44236538
Eh
Zero-point correction
0.567351
Eh
Thermal correction to Energy
0.622592
Eh
Thermal correction to Enthalpy
0.623774
Eh
Thermal correction to Gibbs Free Energy
0.476808
Eh
Sum of electronic and zero-point Energies
-1939.875015
Eh
Sum of electronic and thermal Energies
-1939.819773
Eh
Sum of electronic and thermal Enthalpies
-1939.818591
Eh
Sum of electronic and thermal Free Energies
-1939.965557
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.0732
39.5402
48.7787
61.4326
66.7567
72.0476
78.4251
80.9074
83.3806
86.3795
92.0745
95.5563
103.9503
109.4973
120.7770
130.6695
136.7538
145.6402
147.9362
152.8163
169.8902
175.8786
185.9338
191.1888
197.6529
207.0177
217.2078
219.2817
228.8806
229.9500
238.1446
242.6204
246.9059
248.5659
249.2506
251.0298
257.7087
269.7950
273.1385
281.0805
292.4653
296.6040
306.0186
312.9991
343.9211
357.1635
361.5012
367.1385
374.6085
386.5095
408.6088
429.1890
443.5102
466.3341
475.6733
498.1211
513.9476
528.7307
539.6808
548.8253
567.2901
603.8216
623.3063
628.4243
644.2368
647.9194
672.4415
692.4450
703.2591
782.0831
813.1710
845.9582
904.9598
905.1493
909.1158
909.8546
911.6411
918.5502
919.6639
926.9466
959.3663
962.8915
966.6327
967.1604
970.4234
977.5739
980.7765
1012.4647
1018.3045
1023.2319
1045.0231
1049.3701
1085.8849
1094.8734
1118.1132
1123.5894
1127.3399
1135.7907
1145.1035
1154.5361
1171.3464
1171.8177
1176.2818
1177.7928
1180.5708
1185.1881
1196.0471
1200.8990
1226.9412
1243.7404
1246.1731
1262.3941
1268.1085
1287.0086
1295.3520
1311.4958
1316.4867
1318.3995
1324.3820
1340.2042
1371.6953
1373.3318
1377.3643
1377.5399
1382.1298
1387.4537
1388.4194
1393.7877
1394.2547
1415.5868
1419.0887
1433.5296
1439.0023
1442.8011
1444.6266
1447.2175
1447.6249
1450.0151
1450.6748
1456.0556
1456.7150
1462.0519
1462.6899
1464.1278
1465.8800
1470.3596
1472.4116
1474.1268
1478.2168
1478.4488
1481.2591
1484.4171
1501.3769
1696.1311
1785.6361
2907.3251
2911.7508
2930.0673
2932.5332
2941.1760
2998.4167
3004.2734
3006.8081
3008.2932
3011.4680
3012.7274
3013.1502
3014.7347
3014.9729
3020.4529
3021.5351
3022.6889
3024.7067
3026.5394
3031.4507
3052.3856
3085.0763
3085.7304
3086.5289
3091.1127
3092.4720
3092.5721
3092.6610
3093.5403
3094.2179
3098.5787
3103.4645
3108.5478
3109.8767
3114.3091
3114.6769
3118.1101
3123.6148
3128.1798
3307.9392
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9789
6.0230
-0.4579
7.8279
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.7469
-201.1729
-208.2975
11.0306
-6.1446
-11.9293
Report data
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