GENERAL INFO

Title: 000085260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 F 4 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: -665.197683225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6720 1.7192 -0.8203 2.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5106 -56.0168 -56.1125 -1.8433 2.2843 -0.7932

JOB |

Energies

Energy Value Units
SCF Done: -665.197686787 Eh
Zero-point correction 0.126541 Eh
Thermal correction to Energy 0.138049 Eh
Thermal correction to Enthalpy 0.138994 Eh
Thermal correction to Gibbs Free Energy 0.088826 Eh
Sum of electronic and zero-point Energies -665.071146 Eh
Sum of electronic and thermal Energies -665.059637 Eh
Sum of electronic and thermal Enthalpies -665.058693 Eh
Sum of electronic and thermal Free Energies -665.108860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6949 1.7007 0.8399 2.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4861 -55.9723 -56.0361 2.3547 1.7949 0.7852

Report data Creative Commons License
This HTML file Creative Commons License