GENERAL INFO
Title:
/SupportingStructures/Profiles/M062X/Adducts I_W_W_M062X
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23182
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H19NO2
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X - 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:
-635.799459011
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4588
-6.2685
2.5821
6.7950
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.7555
-94.5414
-91.1829
8.6601
-1.3914
4.3544
JOB
|
Energies
Energy
Value
Units
SCF Done:
-635.799459011
Eh
Zero-point correction
0.286240
Eh
Thermal correction to Energy
0.304299
Eh
Thermal correction to Enthalpy
0.305243
Eh
Thermal correction to Gibbs Free Energy
0.237931
Eh
Sum of electronic and zero-point Energies
-635.513219
Eh
Sum of electronic and thermal Energies
-635.495160
Eh
Sum of electronic and thermal Enthalpies
-635.494216
Eh
Sum of electronic and thermal Free Energies
-635.561528
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.4795
35.8015
46.7318
47.8014
50.7545
71.9967
94.5308
115.1225
131.6906
157.2800
172.1598
206.2871
226.3831
232.5704
244.6283
272.5356
288.0134
305.7449
367.6867
400.6210
423.4995
441.1078
489.3715
505.4608
534.9401
630.2037
661.4535
700.6508
724.6417
737.9785
792.9101
808.6227
815.1789
878.8413
901.1966
919.1939
954.2658
970.0010
1022.2672
1024.5226
1033.1592
1044.9883
1050.6450
1060.9023
1075.3891
1088.3805
1118.3918
1146.2698
1171.0049
1181.9549
1197.7484
1247.5873
1264.4637
1284.5130
1312.3643
1322.9192
1332.1585
1353.0951
1369.8073
1401.2053
1406.7608
1433.2255
1471.9937
1479.5356
1485.0879
1494.2155
1497.1339
1506.7273
1541.8137
1636.0880
1652.2019
1661.4491
1681.6748
1765.2016
3025.0629
3035.6501
3043.6787
3045.8924
3063.9724
3073.9690
3075.6552
3092.7240
3114.9221
3120.7653
3185.8904
3192.9180
3204.5955
3220.0527
3233.4776
3321.4298
3631.3751
3876.8599
3886.9519
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4588
-6.2685
2.5821
6.7949
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.7555
-94.5415
-91.1829
8.6602
-1.3914
4.3544
Report data
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