GENERAL INFO
Title:
/SupportingStructures/Profiles/PBEPBE/Adducts Int_W_PBEPBE
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23150
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H19NO2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE - 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:
-635.277412013
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9195
-0.9398
-0.8430
4.1178
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.5064
-84.2877
-84.5372
2.8681
-8.2121
-8.2708
JOB
|
Energies
Energy
Value
Units
SCF Done:
-635.277412013
Eh
Zero-point correction
0.280228
Eh
Thermal correction to Energy
0.296609
Eh
Thermal correction to Enthalpy
0.297553
Eh
Thermal correction to Gibbs Free Energy
0.234777
Eh
Sum of electronic and zero-point Energies
-634.997184
Eh
Sum of electronic and thermal Energies
-634.980803
Eh
Sum of electronic and thermal Enthalpies
-634.979859
Eh
Sum of electronic and thermal Free Energies
-635.042635
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.7258
27.6606
52.4043
68.8200
76.4284
103.9734
124.2453
143.5774
170.5069
208.6434
218.1149
238.9062
259.3007
293.4401
303.0961
349.8064
393.2569
396.8716
455.7784
492.6412
540.1860
560.3307
610.7184
631.6408
645.0096
697.4777
715.1705
744.0913
760.9435
791.6885
829.7324
836.6664
885.8149
894.7303
910.2737
914.3852
954.8664
957.3153
976.4016
989.9221
990.8387
1019.0334
1027.2846
1042.7350
1061.9498
1074.3765
1101.1993
1137.5826
1139.7941
1162.8573
1185.2117
1209.9591
1245.7640
1265.9238
1271.5268
1287.3144
1297.4604
1319.4238
1324.2575
1345.7983
1350.1994
1353.2685
1412.2836
1414.1396
1422.2197
1429.0102
1429.6399
1435.6181
1441.0917
1446.3435
1480.5644
1583.1083
1598.0028
1614.9660
2931.6097
2938.4560
2945.6455
2955.9852
2959.4889
2966.2685
2984.8529
3009.4842
3021.0859
3026.0993
3030.6573
3086.1206
3096.7054
3105.2352
3113.1697
3121.1777
3402.0692
3430.3119
3710.0824
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9195
-0.9398
-0.8430
4.1178
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.5064
-84.2877
-84.5371
2.8681
-8.2121
-8.2708
Report data
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