GENERAL INFO
Title:
/PaperStructures/Solvation/b3lyp/solution TS2N
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23369
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C15H28N2O
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-773.501454343
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0028
-4.3388
-2.3659
4.9419
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.8296
-107.2830
-112.9928
8.1791
3.8915
10.7560
JOB
|
Energies
Energy
Value
Units
SCF Done:
-773.501454343
Eh
Zero-point correction
0.407999
Eh
Thermal correction to Energy
0.429686
Eh
Thermal correction to Enthalpy
0.430630
Eh
Thermal correction to Gibbs Free Energy
0.354757
Eh
Sum of electronic and zero-point Energies
-773.093455
Eh
Sum of electronic and thermal Energies
-773.071768
Eh
Sum of electronic and thermal Enthalpies
-773.070824
Eh
Sum of electronic and thermal Free Energies
-773.146697
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-679.9608
21.0976
25.2958
31.9267
48.1225
63.8269
66.8259
73.6830
84.4195
119.0384
128.7988
132.1529
145.9019
160.2659
181.8744
188.1270
227.9356
245.4421
257.2368
263.7583
266.3307
282.5757
301.7042
351.9766
386.3229
418.4644
420.7972
444.9385
451.9416
535.8883
562.3772
615.7660
634.9302
664.6179
717.8543
744.5116
746.7320
754.2774
777.7042
810.0871
812.2287
838.1239
867.9399
884.3274
914.3600
918.2811
943.2628
947.6481
957.3346
996.7783
998.9738
1013.3942
1018.4345
1022.9711
1050.2874
1055.2646
1062.9366
1065.6184
1072.8504
1077.8294
1107.6012
1109.0117
1121.6471
1140.7174
1166.8147
1181.7441
1200.1489
1221.8650
1225.7455
1239.1752
1244.6145
1289.7214
1307.7628
1310.7112
1314.7264
1321.8540
1325.2391
1338.9080
1345.2803
1356.6709
1373.1451
1377.8218
1391.9360
1402.0853
1409.2982
1414.6565
1420.0823
1464.0175
1471.1082
1474.0757
1479.4714
1482.6936
1484.2088
1487.9201
1490.1880
1495.9988
1499.9992
1506.0579
1520.9939
1531.8180
1621.7852
1639.2800
1641.7314
1678.4921
1768.0054
2932.9488
2951.2246
2996.9201
3004.2984
3005.1959
3010.7900
3012.3260
3017.0084
3017.8422
3025.6293
3039.2096
3040.0543
3045.4221
3050.6483
3069.4744
3074.9322
3076.0586
3079.9665
3080.6862
3099.4146
3157.0794
3165.2264
3174.1399
3186.5305
3195.0448
3514.3444
3797.2045
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0028
-4.3388
-2.3659
4.9419
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.8297
-107.2830
-112.9928
8.1790
3.8915
10.7560
Report data
This HTML file