GENERAL INFO

Title: 000288278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4
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: -758.612954060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3088 -3.2478 2.4660 4.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0808 -108.8485 -104.9121 10.2902 -8.1011 2.2440

JOB |

Energies

Energy Value Units
SCF Done: -758.612951452 Eh
Zero-point correction 0.229759 Eh
Thermal correction to Energy 0.244308 Eh
Thermal correction to Enthalpy 0.245252 Eh
Thermal correction to Gibbs Free Energy 0.186159 Eh
Sum of electronic and zero-point Energies -758.383192 Eh
Sum of electronic and thermal Energies -758.368643 Eh
Sum of electronic and thermal Enthalpies -758.367699 Eh
Sum of electronic and thermal Free Energies -758.426793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4367 -4.0625 0.1750 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9608 -108.2364 -104.3645 -13.8711 0.5372 2.0809

Report data Creative Commons License
This HTML file Creative Commons License