GENERAL INFO

Title: 000009221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -379.329418221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6721 -1.1901 0.0002 2.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0986 -39.9392 -56.6389 -2.0441 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -379.329420311 Eh
Zero-point correction 0.116126 Eh
Thermal correction to Energy 0.122274 Eh
Thermal correction to Enthalpy 0.123218 Eh
Thermal correction to Gibbs Free Energy 0.085837 Eh
Sum of electronic and zero-point Energies -379.213294 Eh
Sum of electronic and thermal Energies -379.207146 Eh
Sum of electronic and thermal Enthalpies -379.206202 Eh
Sum of electronic and thermal Free Energies -379.243584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6589 -1.2085 0.0002 2.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0425 -40.0293 -56.6389 -2.2262 0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License