GENERAL INFO

Title: 000141849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -462.272513005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0163 -0.0001 2.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6383 -51.6649 -43.2855 0.0003 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -462.272513005 Eh
Zero-point correction 0.058040 Eh
Thermal correction to Energy 0.063968 Eh
Thermal correction to Enthalpy 0.064912 Eh
Thermal correction to Gibbs Free Energy 0.027700 Eh
Sum of electronic and zero-point Energies -462.214473 Eh
Sum of electronic and thermal Energies -462.208545 Eh
Sum of electronic and thermal Enthalpies -462.207601 Eh
Sum of electronic and thermal Free Energies -462.244813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0163 0.0001 2.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6384 -51.4741 -43.2855 0.0000 0.0005 -0.0004

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