GENERAL INFO
Title:
000107292
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85216
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 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:
-521.519445296
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3476
-0.4124
-0.1852
2.3907
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.8342
-72.3482
-83.6438
-1.1747
0.0872
-1.3531
JOB
|
Energies
Energy
Value
Units
SCF Done:
-521.519465148
Eh
Zero-point correction
0.260421
Eh
Thermal correction to Energy
0.273049
Eh
Thermal correction to Enthalpy
0.273993
Eh
Thermal correction to Gibbs Free Energy
0.222436
Eh
Sum of electronic and zero-point Energies
-521.259045
Eh
Sum of electronic and thermal Energies
-521.246416
Eh
Sum of electronic and thermal Enthalpies
-521.245472
Eh
Sum of electronic and thermal Free Energies
-521.297029
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.2448
116.6562
134.5541
188.1276
206.5923
231.2118
247.0405
265.2677
283.2807
314.9055
317.4604
381.6055
394.1409
431.9713
441.9383
471.5726
480.7727
497.8142
525.9246
583.3089
628.0525
711.1161
737.4326
746.0145
784.5063
833.7928
838.3985
896.6425
908.7209
919.2724
928.0157
960.4207
961.2786
978.0814
991.6626
1012.0530
1044.4226
1064.0812
1104.7200
1119.0828
1159.7753
1171.0516
1175.1272
1221.6898
1226.0283
1258.1829
1280.3591
1288.7717
1297.4984
1321.4373
1339.0313
1372.9838
1379.3396
1389.4492
1391.7536
1423.9213
1452.0048
1461.6586
1465.7040
1467.5446
1473.3025
1483.4629
1485.1880
1493.2288
1496.3370
1586.8988
1618.2918
2936.9403
2971.1952
2975.4697
2976.7339
2983.6267
3044.9111
3062.6739
3068.3002
3070.6756
3080.6708
3086.0148
3089.9702
3104.5629
3125.5311
3136.4401
3160.6685
3542.8364
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3614
-0.3246
0.1814
2.3905
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.3718
-72.4051
-83.6552
1.3364
0.1754
1.2962
Report data
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