GENERAL INFO

Title: 000235513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2
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: -418.528488623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -1.9464 -2.4232 3.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6973 -53.9925 -60.8708 -0.0109 0.0029 2.5388

JOB |

Energies

Energy Value Units
SCF Done: -418.528473380 Eh
Zero-point correction 0.139055 Eh
Thermal correction to Energy 0.147933 Eh
Thermal correction to Enthalpy 0.148877 Eh
Thermal correction to Gibbs Free Energy 0.105155 Eh
Sum of electronic and zero-point Energies -418.389418 Eh
Sum of electronic and thermal Energies -418.380541 Eh
Sum of electronic and thermal Enthalpies -418.379596 Eh
Sum of electronic and thermal Free Energies -418.423318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.6953 1.5483 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6976 -52.8402 -62.1911 0.0078 0.0174 0.8130

Report data Creative Commons License
This HTML file Creative Commons License