GENERAL INFO

Title: 000176021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4
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: -721.810837873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 -0.2741 -0.0179 0.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7313 -87.9388 -108.2474 2.7503 2.0238 1.0949

JOB |

Energies

Energy Value Units
SCF Done: -721.810824988 Eh
Zero-point correction 0.246809 Eh
Thermal correction to Energy 0.262682 Eh
Thermal correction to Enthalpy 0.263627 Eh
Thermal correction to Gibbs Free Energy 0.203242 Eh
Sum of electronic and zero-point Energies -721.564016 Eh
Sum of electronic and thermal Energies -721.548143 Eh
Sum of electronic and thermal Enthalpies -721.547198 Eh
Sum of electronic and thermal Free Energies -721.607583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1500 0.2795 0.0002 0.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9346 -87.6418 -108.3528 -4.6975 0.0333 0.0003

Report data Creative Commons License
This HTML file Creative Commons License