GENERAL INFO

Title: 000251379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155055
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: -758.697708858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1909 2.1971 0.0010 5.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0247 -85.2466 -113.2433 -12.6151 -0.0051 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -758.697670460 Eh
Zero-point correction 0.232933 Eh
Thermal correction to Energy 0.247811 Eh
Thermal correction to Enthalpy 0.248756 Eh
Thermal correction to Gibbs Free Energy 0.190712 Eh
Sum of electronic and zero-point Energies -758.464738 Eh
Sum of electronic and thermal Energies -758.449859 Eh
Sum of electronic and thermal Enthalpies -758.448915 Eh
Sum of electronic and thermal Free Energies -758.506958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5250 -1.1192 0.0010 5.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9813 -89.0588 -113.2419 -6.2013 0.0053 -0.0029

Report data Creative Commons License
This HTML file Creative Commons License