GENERAL INFO
Title:
000065475
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38497
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 11 N 3
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:
-627.284507304
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4459
3.2280
-1.1656
4.8634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.7928
-74.3558
-91.6849
2.8355
-11.8245
5.1671
JOB
|
Energies
Energy
Value
Units
SCF Done:
-627.284502310
Eh
Zero-point correction
0.202584
Eh
Thermal correction to Energy
0.216104
Eh
Thermal correction to Enthalpy
0.217048
Eh
Thermal correction to Gibbs Free Energy
0.160155
Eh
Sum of electronic and zero-point Energies
-627.081918
Eh
Sum of electronic and thermal Energies
-627.068399
Eh
Sum of electronic and thermal Enthalpies
-627.067454
Eh
Sum of electronic and thermal Free Energies
-627.124348
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6684
26.9180
69.5934
76.1617
96.1855
127.3875
204.7259
224.5325
235.9981
314.8554
319.9145
337.4550
354.3935
400.1423
461.2680
499.4802
519.1188
615.1348
636.2817
647.4909
658.3423
697.0509
698.9550
716.9126
753.7118
780.3853
843.2511
920.3807
923.6870
937.2915
945.3137
976.8974
984.2296
988.2006
1002.4198
1023.4570
1042.9242
1076.9411
1092.1992
1146.8133
1172.8604
1190.0188
1199.3783
1240.5401
1266.9468
1305.0758
1323.6094
1349.7272
1384.3249
1398.8085
1413.0523
1440.6528
1444.1374
1457.1267
1474.4099
1475.6705
1534.3548
1585.4799
1593.8276
1619.3740
2198.2999
2974.2568
2982.4891
3045.8255
3052.7578
3105.8167
3108.0351
3130.6687
3142.8864
3159.2096
3170.5702
3584.9307
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2310
3.1462
-1.8209
4.8635
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.2818
-74.0867
-92.9432
2.5104
-11.9049
2.1810
Report data
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