GENERAL INFO
Title:
000066983
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38977
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 16 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:
-423.269298994
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
0.7997
-0.0002
0.7997
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-50.0113
-63.1219
-62.6263
-0.0003
-2.8225
0.0001
JOB
|
Energies
Energy
Value
Units
SCF Done:
-423.269298988
Eh
Zero-point correction
0.227791
Eh
Thermal correction to Energy
0.241156
Eh
Thermal correction to Enthalpy
0.242101
Eh
Thermal correction to Gibbs Free Energy
0.185963
Eh
Sum of electronic and zero-point Energies
-423.041508
Eh
Sum of electronic and thermal Energies
-423.028143
Eh
Sum of electronic and thermal Enthalpies
-423.027198
Eh
Sum of electronic and thermal Free Energies
-423.083336
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9943
46.2539
55.4638
78.4688
109.3072
115.3387
117.8468
206.5915
211.8076
250.3061
253.0387
289.6993
309.0439
355.1049
415.0257
462.9744
541.7368
640.3672
650.0949
792.7120
810.8159
811.1335
911.5890
915.2811
968.5203
980.1779
1019.4340
1031.8730
1106.9754
1108.2329
1128.8131
1140.1353
1149.9517
1153.3816
1178.6852
1214.6978
1219.8006
1260.3100
1260.7939
1317.0517
1320.5028
1378.7844
1379.8324
1393.1788
1393.1869
1442.5915
1443.9008
1471.4611
1471.5693
1475.9970
1476.9262
1481.6408
1481.9399
1498.2729
1498.4549
2290.6319
2830.4385
2830.6850
2844.5749
2845.1438
2976.2491
2976.7618
2980.9932
2981.1163
2992.7630
2992.7693
3073.2524
3073.2667
3094.4329
3094.4802
3445.6319
3445.6411
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
-0.7997
0.0001
0.7997
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-50.0018
-63.0050
-62.6357
-0.0001
2.8014
0.0001
Report data
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