GENERAL INFO

Title: 000009133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8275
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: -630.934151150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2914 -2.3430 0.0000 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5415 -86.0545 -97.8422 4.9127 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -630.934149493 Eh
Zero-point correction 0.192115 Eh
Thermal correction to Energy 0.202196 Eh
Thermal correction to Enthalpy 0.203140 Eh
Thermal correction to Gibbs Free Energy 0.156739 Eh
Sum of electronic and zero-point Energies -630.742035 Eh
Sum of electronic and thermal Energies -630.731954 Eh
Sum of electronic and thermal Enthalpies -630.731010 Eh
Sum of electronic and thermal Free Energies -630.777411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2782 2.3503 0.0000 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4940 -86.1493 -97.8422 4.8653 -0.0003 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License