GENERAL INFO
Title:
000064353
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40072
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 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:
-498.209745348
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0262
-0.0001
0.0000
3.0262
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.9916
-73.0973
-68.7422
-0.0002
-0.0001
-0.0010
JOB
|
Energies
Energy
Value
Units
SCF Done:
-498.209745349
Eh
Zero-point correction
0.223641
Eh
Thermal correction to Energy
0.232511
Eh
Thermal correction to Enthalpy
0.233456
Eh
Thermal correction to Gibbs Free Energy
0.190286
Eh
Sum of electronic and zero-point Energies
-497.986104
Eh
Sum of electronic and thermal Energies
-497.977234
Eh
Sum of electronic and thermal Enthalpies
-497.976290
Eh
Sum of electronic and thermal Free Energies
-498.019460
Eh
IR spectrum
Selected frequency:
.... select ....
Base
82.2377
245.0897
258.9575
324.3181
335.7557
343.7488
376.6836
422.1108
428.8518
444.9969
498.1076
546.8015
635.6709
645.9359
688.1439
765.9606
767.9279
793.2184
828.9396
867.7027
869.3845
877.4616
913.3496
945.9869
946.3923
995.9554
1010.1506
1039.6167
1069.8022
1070.2481
1072.0514
1091.2274
1106.6048
1111.9255
1115.3213
1115.4997
1155.1667
1218.1503
1245.1586
1249.1063
1264.7606
1292.0910
1293.4544
1295.7308
1319.4344
1321.3511
1325.8202
1342.1748
1347.3184
1350.5754
1351.9774
1357.8592
1448.8810
1459.5251
1461.8511
1462.3583
1474.6107
1484.4330
2959.2586
2969.1535
2969.6530
2970.8881
2970.9560
2996.2640
2998.2805
3005.2932
3012.6724
3015.7114
3026.4233
3031.2466
3032.2225
3035.2946
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0262
0.0000
0.0000
3.0262
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.4046
-73.0973
-68.7422
0.0000
0.0000
-0.0001
Report data
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