GENERAL INFO
Title:
000055783
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36908
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 10 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:
-571.937362091
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2786
-1.0862
2.3604
5.8835
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.4391
-87.7862
-80.5390
-2.1686
-9.8110
-5.8125
JOB
|
Energies
Energy
Value
Units
SCF Done:
-571.937399865
Eh
Zero-point correction
0.183554
Eh
Thermal correction to Energy
0.196751
Eh
Thermal correction to Enthalpy
0.197695
Eh
Thermal correction to Gibbs Free Energy
0.141703
Eh
Sum of electronic and zero-point Energies
-571.753845
Eh
Sum of electronic and thermal Energies
-571.740649
Eh
Sum of electronic and thermal Enthalpies
-571.739704
Eh
Sum of electronic and thermal Free Energies
-571.795697
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.8311
31.1025
52.2879
111.5202
124.4490
144.5048
208.4169
217.7884
226.6464
276.3142
322.7996
351.0930
402.4958
410.7353
468.2259
507.8255
546.9834
583.1607
587.9090
615.0803
653.8250
704.5544
748.7054
767.2430
788.1791
852.4174
916.9318
922.4577
924.6578
978.0284
989.8515
999.1106
1009.8053
1031.3334
1044.6686
1092.8403
1122.0819
1172.6976
1176.6935
1191.8465
1196.0768
1275.0861
1302.4401
1335.6686
1345.1781
1383.7656
1390.6564
1441.9093
1470.6456
1477.3647
1482.0147
1590.2666
1593.2332
1609.0882
2178.4570
2185.1469
2990.6571
3018.6946
3089.0597
3096.4252
3119.9247
3122.3153
3124.7685
3137.9177
3150.0262
3167.1955
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2296
-1.8903
1.9208
5.8831
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.0703
-83.6159
-85.2456
1.8631
-10.5012
-6.4735
Report data
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