GENERAL INFO

Title: 000137716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70781
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: -462.281876291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3320 3.5204 0.0003 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2242 -43.5927 -43.3290 -4.4090 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -462.281871598 Eh
Zero-point correction 0.058423 Eh
Thermal correction to Energy 0.064269 Eh
Thermal correction to Enthalpy 0.065213 Eh
Thermal correction to Gibbs Free Energy 0.028164 Eh
Sum of electronic and zero-point Energies -462.223449 Eh
Sum of electronic and thermal Energies -462.217603 Eh
Sum of electronic and thermal Enthalpies -462.216658 Eh
Sum of electronic and thermal Free Energies -462.253707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3824 3.4865 0.0003 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1672 -43.4408 -43.3290 -4.5461 0.0004 0.0001

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