GENERAL INFO

Title: 000069605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 1 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: -363.109355772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7382 0.0000 0.0000 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3892 -40.8444 -39.7849 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.109355771 Eh
Zero-point correction 0.066362 Eh
Thermal correction to Energy 0.071508 Eh
Thermal correction to Enthalpy 0.072452 Eh
Thermal correction to Gibbs Free Energy 0.037399 Eh
Sum of electronic and zero-point Energies -363.042994 Eh
Sum of electronic and thermal Energies -363.037848 Eh
Sum of electronic and thermal Enthalpies -363.036904 Eh
Sum of electronic and thermal Free Energies -363.071957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7382 0.0000 0.0000 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4939 -40.8444 -39.7849 0.0000 -0.0001 0.0000

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