GENERAL INFO

Title: 000288279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184271
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: -758.632742469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6170 -1.1121 0.6170 1.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5632 -111.4434 -100.9655 3.5115 4.8189 6.1062

JOB |

Energies

Energy Value Units
SCF Done: -758.632699533 Eh
Zero-point correction 0.231659 Eh
Thermal correction to Energy 0.245671 Eh
Thermal correction to Enthalpy 0.246615 Eh
Thermal correction to Gibbs Free Energy 0.189099 Eh
Sum of electronic and zero-point Energies -758.401040 Eh
Sum of electronic and thermal Energies -758.387028 Eh
Sum of electronic and thermal Enthalpies -758.386084 Eh
Sum of electronic and thermal Free Energies -758.443600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7163 -1.2070 0.1676 1.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0504 -114.2102 -98.7007 -1.4210 4.9895 -0.0393

Report data Creative Commons License
This HTML file Creative Commons License