GENERAL INFO

Title: 000297654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N
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: -747.491459897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6095 2.0946 0.5282 2.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7391 -88.2389 -118.1280 -7.4988 0.6509 1.6991

JOB |

Energies

Energy Value Units
SCF Done: -747.491483720 Eh
Zero-point correction 0.253904 Eh
Thermal correction to Energy 0.267753 Eh
Thermal correction to Enthalpy 0.268697 Eh
Thermal correction to Gibbs Free Energy 0.214116 Eh
Sum of electronic and zero-point Energies -747.237580 Eh
Sum of electronic and thermal Energies -747.223731 Eh
Sum of electronic and thermal Enthalpies -747.222787 Eh
Sum of electronic and thermal Free Energies -747.277368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6893 -2.0308 -0.5282 2.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2689 -89.0394 -118.1509 7.3109 -0.4776 1.5999

Report data Creative Commons License
This HTML file Creative Commons License