GENERAL INFO
Title:
/SupportingStructures/Profiles/M062X/Adducts A_N_W_M062X
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23192
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:
-635.788346306
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3178
0.9937
-1.9643
2.5657
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.0668
-82.8808
-84.2095
2.8886
-4.5739
-4.9395
JOB
|
Energies
Energy
Value
Units
SCF Done:
-635.788346306
Eh
Zero-point correction
0.286893
Eh
Thermal correction to Energy
0.305043
Eh
Thermal correction to Enthalpy
0.305987
Eh
Thermal correction to Gibbs Free Energy
0.237538
Eh
Sum of electronic and zero-point Energies
-635.501454
Eh
Sum of electronic and thermal Energies
-635.483303
Eh
Sum of electronic and thermal Enthalpies
-635.482359
Eh
Sum of electronic and thermal Free Energies
-635.550808
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.4757
32.5171
38.8732
50.7693
56.3730
75.4840
96.0429
109.6478
133.5339
141.3598
167.6369
191.3260
202.2775
236.4251
243.7408
247.5609
281.5698
318.9710
354.6650
402.2619
419.4336
449.3057
453.3117
473.6519
585.3659
629.5438
665.3167
716.9485
734.8691
779.1165
798.5665
850.4332
884.6517
888.8577
908.4607
963.6122
966.6948
1000.4966
1023.3217
1026.2407
1044.5230
1053.1962
1063.4057
1076.3547
1091.9069
1118.3559
1118.7360
1172.4243
1181.4946
1195.2059
1224.9418
1246.7371
1265.7681
1306.9348
1321.0616
1330.7290
1340.4669
1357.5149
1386.6241
1402.2523
1429.9581
1431.7838
1469.0450
1479.0332
1487.5954
1497.3273
1503.3320
1516.0927
1546.7133
1622.4749
1628.0072
1664.1644
1679.5953
1781.1272
3004.0969
3022.8848
3039.0339
3040.4741
3058.9162
3069.7065
3070.4752
3084.6498
3109.6482
3114.2623
3183.5646
3195.6528
3206.4921
3213.8820
3220.2904
3482.2417
3565.7290
3718.3040
3887.4021
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3178
0.9937
-1.9643
2.5657
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.0668
-82.8808
-84.2095
2.8886
-4.5739
-4.9395
Report data
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