GENERAL INFO

Title: 000003071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2
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: -764.700905925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0022 -0.9717 0.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4986 -84.0076 -108.9124 -16.1201 0.0526 -0.1028

JOB |

Energies

Energy Value Units
SCF Done: -764.700885597 Eh
Zero-point correction 0.264231 Eh
Thermal correction to Energy 0.278713 Eh
Thermal correction to Enthalpy 0.279657 Eh
Thermal correction to Gibbs Free Energy 0.221326 Eh
Sum of electronic and zero-point Energies -764.436654 Eh
Sum of electronic and thermal Energies -764.422173 Eh
Sum of electronic and thermal Enthalpies -764.421229 Eh
Sum of electronic and thermal Free Energies -764.479560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -0.0055 0.9722 0.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8293 -91.6774 -108.9701 19.3269 0.1103 0.0992

Report data Creative Commons License
This HTML file Creative Commons License