GENERAL INFO

Title: 000009132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 1
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: -630.932788723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4108 0.0000 0.0000 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1768 -74.2265 -97.8136 0.0002 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -630.932788725 Eh
Zero-point correction 0.192221 Eh
Thermal correction to Energy 0.202310 Eh
Thermal correction to Enthalpy 0.203254 Eh
Thermal correction to Gibbs Free Energy 0.156839 Eh
Sum of electronic and zero-point Energies -630.740568 Eh
Sum of electronic and thermal Energies -630.730479 Eh
Sum of electronic and thermal Enthalpies -630.729534 Eh
Sum of electronic and thermal Free Energies -630.775950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4108 0.0000 0.0000 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2300 -74.2265 -97.8136 0.0000 0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License