GENERAL INFO
Title:
000066678
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39215
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 N 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-443.015420987
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9624
0.3299
0.1448
1.9952
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.9418
-59.0198
-70.2395
1.7867
0.8629
0.0210
JOB
|
Energies
Energy
Value
Units
SCF Done:
-443.015418326
Eh
Zero-point correction
0.205507
Eh
Thermal correction to Energy
0.215709
Eh
Thermal correction to Enthalpy
0.216653
Eh
Thermal correction to Gibbs Free Energy
0.167995
Eh
Sum of electronic and zero-point Energies
-442.809912
Eh
Sum of electronic and thermal Energies
-442.799709
Eh
Sum of electronic and thermal Enthalpies
-442.798765
Eh
Sum of electronic and thermal Free Energies
-442.847423
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.2325
72.4447
138.4182
183.3579
246.5195
301.3140
329.2156
358.8653
396.8707
411.7646
440.7604
453.9032
541.5778
566.3519
615.1260
705.7913
724.5593
751.5684
804.4315
858.0361
873.7917
896.2732
908.9723
933.3082
941.1570
996.1588
1016.7346
1043.4883
1076.9748
1111.5285
1142.0822
1164.8083
1178.5352
1187.4663
1236.2208
1257.3806
1278.7334
1298.7251
1326.5771
1340.5357
1347.0082
1376.9019
1396.2317
1423.9971
1456.1984
1460.9765
1466.9540
1472.4868
1481.6929
1489.5453
1524.7296
1591.6701
1634.6332
2909.2973
2957.7838
2963.5116
2997.7291
3022.2562
3030.9776
3042.1250
3064.6698
3073.2096
3097.0953
3101.9967
3129.4006
3577.2975
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9677
0.3024
-0.1338
1.9953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.0227
-59.0540
-70.2501
-1.8194
0.7688
0.0577
Report data
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