GENERAL INFO
Title:
000058296
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35433
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 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:
-575.537404623
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7454
1.4140
-1.3220
3.3592
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.9030
-84.8047
-78.2134
-3.4949
0.6972
1.3065
JOB
|
Energies
Energy
Value
Units
SCF Done:
-575.537417232
Eh
Zero-point correction
0.252074
Eh
Thermal correction to Energy
0.266342
Eh
Thermal correction to Enthalpy
0.267286
Eh
Thermal correction to Gibbs Free Energy
0.209297
Eh
Sum of electronic and zero-point Energies
-575.285343
Eh
Sum of electronic and thermal Energies
-575.271075
Eh
Sum of electronic and thermal Enthalpies
-575.270131
Eh
Sum of electronic and thermal Free Energies
-575.328120
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.0877
44.3834
49.5156
77.7013
93.4638
135.4966
146.4706
190.0101
208.5795
239.6029
303.8992
330.1820
343.4870
382.8210
405.1464
408.6858
445.3483
520.3410
566.4458
601.0924
616.9481
701.6998
750.0110
760.3749
811.9775
829.2268
844.0991
879.3985
903.7784
934.4446
951.3097
962.6580
969.6187
987.6915
988.2509
1028.5241
1043.7828
1061.1246
1062.4394
1065.4445
1085.9023
1098.0627
1100.6849
1138.7304
1142.8856
1170.2340
1187.7855
1191.1287
1229.9632
1248.6097
1306.6032
1326.9264
1363.9422
1380.4595
1387.8546
1415.0978
1420.0346
1435.2018
1443.1830
1456.3927
1459.4044
1476.2943
1486.3085
1489.3919
1507.5733
1586.6693
1614.6162
1655.5333
2943.0860
2951.7534
2963.8210
2997.2221
3008.4068
3022.2341
3080.4199
3096.0524
3105.4378
3113.5612
3115.8778
3130.4257
3132.5253
3140.8179
3160.3024
3205.6062
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8288
-1.3939
-1.1578
3.3594
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.5123
-85.2052
-78.0104
-2.7227
-0.1730
-1.1484
Report data
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