GENERAL INFO

Title: 000009741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 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: -430.231588343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.0612 -0.0001 2.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6039 -38.9977 -46.9917 -0.0013 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -430.231588343 Eh
Zero-point correction 0.082110 Eh
Thermal correction to Energy 0.088249 Eh
Thermal correction to Enthalpy 0.089193 Eh
Thermal correction to Gibbs Free Energy 0.051750 Eh
Sum of electronic and zero-point Energies -430.149478 Eh
Sum of electronic and thermal Energies -430.143339 Eh
Sum of electronic and thermal Enthalpies -430.142395 Eh
Sum of electronic and thermal Free Energies -430.179838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.0612 0.0001 2.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6039 -38.8217 -46.9917 -0.0001 0.0005 0.0000

Report data Creative Commons License
This HTML file Creative Commons License