GENERAL INFO
Title:
000123238
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/91475
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 14 N 2
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:
-384.091337919
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4034
0.0264
0.0799
0.4121
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.5237
-59.3064
-52.5140
8.0493
0.0508
-0.1302
JOB
|
Energies
Energy
Value
Units
SCF Done:
-384.091375153
Eh
Zero-point correction
0.207165
Eh
Thermal correction to Energy
0.215409
Eh
Thermal correction to Enthalpy
0.216353
Eh
Thermal correction to Gibbs Free Energy
0.174569
Eh
Sum of electronic and zero-point Energies
-383.884210
Eh
Sum of electronic and thermal Energies
-383.875966
Eh
Sum of electronic and thermal Enthalpies
-383.875022
Eh
Sum of electronic and thermal Free Energies
-383.916806
Eh
IR spectrum
Selected frequency:
.... select ....
Base
53.9711
194.7662
220.6312
279.3310
331.8718
376.2445
403.1518
447.8879
523.7615
570.6341
590.6085
597.4904
729.4555
768.8893
796.9961
810.0520
843.5303
874.1175
917.6857
939.7228
971.4336
977.5737
1016.3902
1036.0986
1047.2765
1065.3107
1113.7021
1126.6856
1151.2113
1171.5369
1201.9769
1214.3888
1250.3248
1262.1154
1290.3526
1294.2546
1303.7106
1307.5320
1311.6958
1320.8923
1326.2419
1350.5415
1383.4774
1450.9590
1459.4934
1468.2748
1473.8102
1486.1198
1634.9842
2972.3169
2976.2399
2979.6799
2989.9289
2993.9199
2998.0011
3027.7243
3031.2999
3040.6561
3047.3203
3058.3182
3064.1459
3444.7484
3571.3547
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4051
0.0266
0.0725
0.4124
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.4095
-59.3099
-53.6389
7.1960
3.1044
-2.7716
Report data
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