GENERAL INFO

Title: 000136166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 2 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: -770.259331802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0001 -0.0008 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4117 -73.2444 -98.1328 0.0030 1.5904 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -770.259331533 Eh
Zero-point correction 0.168403 Eh
Thermal correction to Energy 0.180077 Eh
Thermal correction to Enthalpy 0.181021 Eh
Thermal correction to Gibbs Free Energy 0.129193 Eh
Sum of electronic and zero-point Energies -770.090928 Eh
Sum of electronic and thermal Energies -770.079254 Eh
Sum of electronic and thermal Enthalpies -770.078310 Eh
Sum of electronic and thermal Free Energies -770.130139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0001 0.0008 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4169 -73.2444 -98.1277 -0.0037 -1.5670 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License