GENERAL INFO

Title: 000235263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2
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: -611.246546526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7121 -2.4915 -1.8330 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5295 -84.4243 -93.5915 -15.1864 -10.2622 -3.5705

JOB |

Energies

Energy Value Units
SCF Done: -611.246543313 Eh
Zero-point correction 0.215819 Eh
Thermal correction to Energy 0.228734 Eh
Thermal correction to Enthalpy 0.229678 Eh
Thermal correction to Gibbs Free Energy 0.175400 Eh
Sum of electronic and zero-point Energies -611.030724 Eh
Sum of electronic and thermal Energies -611.017809 Eh
Sum of electronic and thermal Enthalpies -611.016865 Eh
Sum of electronic and thermal Free Energies -611.071143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7556 2.4682 1.8470 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1615 -84.2431 -94.4879 14.7704 9.9863 -3.9796

Report data Creative Commons License
This HTML file Creative Commons License