GENERAL INFO

Title: 000027787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -419.782476196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4017 -2.1496 -2.5723 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4515 -57.6528 -58.3850 -4.7971 -6.8923 -2.6062

JOB |

Energies

Energy Value Units
SCF Done: -419.782497999 Eh
Zero-point correction 0.164615 Eh
Thermal correction to Energy 0.173904 Eh
Thermal correction to Enthalpy 0.174848 Eh
Thermal correction to Gibbs Free Energy 0.128771 Eh
Sum of electronic and zero-point Energies -419.617883 Eh
Sum of electronic and thermal Energies -419.608594 Eh
Sum of electronic and thermal Enthalpies -419.607650 Eh
Sum of electronic and thermal Free Energies -419.653727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7421 -1.2716 2.9242 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6034 -56.0965 -58.4959 2.4653 -7.4771 1.3631

Report data Creative Commons License
This HTML file Creative Commons License