GENERAL INFO

Title: 000031626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -649.338283698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 -4.8413 -0.0574 4.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6108 -79.9533 -100.3230 -0.1984 -0.0979 0.3036

JOB |

Energies

Energy Value Units
SCF Done: -649.338276899 Eh
Zero-point correction 0.223146 Eh
Thermal correction to Energy 0.235677 Eh
Thermal correction to Enthalpy 0.236621 Eh
Thermal correction to Gibbs Free Energy 0.184078 Eh
Sum of electronic and zero-point Energies -649.115131 Eh
Sum of electronic and thermal Energies -649.102600 Eh
Sum of electronic and thermal Enthalpies -649.101656 Eh
Sum of electronic and thermal Free Energies -649.154199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9030 4.8088 0.0010 4.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6404 -80.8482 -100.3281 0.0930 0.0016 -0.0247

Report data Creative Commons License
This HTML file Creative Commons License