GENERAL INFO

Title: 000296989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9FN2
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: -785.371105412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6151 -1.1938 -0.0001 2.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1513 -87.4665 -108.5247 15.0759 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -785.371104859 Eh
Zero-point correction 0.199946 Eh
Thermal correction to Energy 0.212438 Eh
Thermal correction to Enthalpy 0.213382 Eh
Thermal correction to Gibbs Free Energy 0.161194 Eh
Sum of electronic and zero-point Energies -785.171159 Eh
Sum of electronic and thermal Energies -785.158667 Eh
Sum of electronic and thermal Enthalpies -785.157723 Eh
Sum of electronic and thermal Free Energies -785.209911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6232 -1.1759 -0.0001 2.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6665 -87.3358 -108.5247 15.0307 0.0008 0.0008

Report data Creative Commons License
This HTML file Creative Commons License