GENERAL INFO

Title: 000095890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -418.593701871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9025 3.7602 -0.0005 4.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5928 -58.9582 -62.5295 5.1704 -0.0014 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -418.593705822 Eh
Zero-point correction 0.143246 Eh
Thermal correction to Energy 0.151086 Eh
Thermal correction to Enthalpy 0.152030 Eh
Thermal correction to Gibbs Free Energy 0.110753 Eh
Sum of electronic and zero-point Energies -418.450460 Eh
Sum of electronic and thermal Energies -418.442620 Eh
Sum of electronic and thermal Enthalpies -418.441676 Eh
Sum of electronic and thermal Free Energies -418.482953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1885 -3.6013 0.0005 4.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1814 -60.0448 -62.5291 -3.6365 0.0012 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License