GENERAL INFO
Title:
/PaperStructures/Adducts I_W_W
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23400
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H19NO2
Calculation type:
Geometry optimization Minimum
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:
-636.118279666
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5516
-3.9644
4.6023
6.0993
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.5324
-85.0336
-105.2673
5.3397
-2.6354
1.6105
JOB
|
Energies
Energy
Value
Units
SCF Done:
-636.118279666
Eh
Zero-point correction
0.283821
Eh
Thermal correction to Energy
0.301842
Eh
Thermal correction to Enthalpy
0.302786
Eh
Thermal correction to Gibbs Free Energy
0.235503
Eh
Sum of electronic and zero-point Energies
-635.834459
Eh
Sum of electronic and thermal Energies
-635.816437
Eh
Sum of electronic and thermal Enthalpies
-635.815493
Eh
Sum of electronic and thermal Free Energies
-635.882776
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4440
29.7460
32.7932
52.9016
75.9220
80.4766
92.8906
110.4095
128.1082
166.6073
182.9354
210.5327
216.2681
226.0652
236.6050
263.3140
282.2369
302.8692
400.6669
419.5973
433.8734
443.0159
505.9333
530.1484
548.0053
631.6039
633.6984
663.8653
713.6028
752.5111
776.1923
819.5615
840.2652
869.3354
870.8332
912.5524
946.1552
963.6440
1002.8620
1004.5098
1018.0448
1018.2244
1027.8120
1044.3198
1051.3586
1063.7624
1112.6558
1136.3928
1177.0550
1184.2039
1204.5043
1241.0740
1251.6032
1295.9740
1312.4009
1329.6472
1330.9634
1357.9355
1369.5787
1397.0967
1409.4588
1419.7221
1472.2322
1479.1748
1482.4413
1484.4804
1491.9497
1502.7967
1529.6531
1616.5492
1640.2742
1668.3569
1683.5841
1712.3510
2981.8457
3005.9843
3013.5849
3016.6252
3022.5773
3024.7078
3031.1866
3056.4577
3075.9160
3078.7885
3166.3903
3173.7618
3183.7972
3192.7131
3210.3675
3229.3747
3558.2210
3814.0406
3833.2725
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5516
-3.9644
4.6023
6.0993
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.5325
-85.0336
-105.2673
5.3396
-2.6354
1.6105
Report data
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