GENERAL INFO
Title:
/SupportingStructures/Profiles/M062X/Adducts A_N_W_W_M062X
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23190
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H21NO3
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:
-712.235266816
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0457
1.9159
-1.7304
2.7854
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.7269
-100.1267
-91.6178
-4.4043
2.1381
-3.0633
JOB
|
Energies
Energy
Value
Units
SCF Done:
-712.235266816
Eh
Zero-point correction
0.312033
Eh
Thermal correction to Energy
0.332974
Eh
Thermal correction to Enthalpy
0.333918
Eh
Thermal correction to Gibbs Free Energy
0.259299
Eh
Sum of electronic and zero-point Energies
-711.923234
Eh
Sum of electronic and thermal Energies
-711.902293
Eh
Sum of electronic and thermal Enthalpies
-711.901349
Eh
Sum of electronic and thermal Free Energies
-711.975968
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.8107
24.3421
38.8007
49.5913
50.4946
54.5145
67.0026
73.8451
106.2958
120.3942
135.5140
140.7357
145.5211
151.2858
178.4993
203.0841
236.4025
247.1199
253.7596
263.1216
317.1620
371.6011
401.3913
411.8181
419.5142
437.0927
456.9534
477.7557
509.6463
628.1306
652.8068
689.4494
716.6582
750.0747
782.1828
813.5401
854.4958
874.5529
882.6142
910.8334
945.0211
975.2817
977.5048
1016.0104
1023.0875
1025.7448
1054.8871
1056.7973
1070.1426
1077.6859
1096.3596
1109.2355
1110.6204
1172.9152
1175.4033
1181.9444
1228.1516
1247.6216
1280.0168
1307.1446
1327.7805
1338.2719
1343.1114
1348.0263
1387.3734
1408.0623
1433.4434
1448.0077
1472.6556
1482.4028
1485.6923
1498.4108
1501.9942
1513.2648
1538.8177
1634.4010
1637.3303
1656.4839
1664.9544
1675.3267
1781.6161
3022.0170
3027.4000
3044.3703
3049.3425
3049.8574
3068.4379
3083.7283
3095.9485
3113.2775
3120.1468
3178.7173
3187.1716
3195.1897
3200.3568
3223.6443
3261.6346
3455.9890
3570.5964
3617.2064
3882.2145
3889.0225
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0457
1.9159
-1.7304
2.7854
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.7269
-100.1267
-91.6178
-4.4043
2.1381
-3.0633
Report data
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