GENERAL INFO

Title: 000142959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75981
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: -462.268851668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5403 -0.0005 0.0003 3.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6530 -52.8898 -43.2709 -0.0018 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -462.268851666 Eh
Zero-point correction 0.058125 Eh
Thermal correction to Energy 0.064068 Eh
Thermal correction to Enthalpy 0.065012 Eh
Thermal correction to Gibbs Free Energy 0.027765 Eh
Sum of electronic and zero-point Energies -462.210727 Eh
Sum of electronic and thermal Energies -462.204784 Eh
Sum of electronic and thermal Enthalpies -462.203839 Eh
Sum of electronic and thermal Free Energies -462.241087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5403 0.0000 0.0003 3.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1072 -52.8898 -43.2709 0.0002 0.0000 0.0003

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