GENERAL INFO

Title: 000140051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 4 N 1
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: -759.931099437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5856 1.6086 -0.0001 5.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3634 -75.2376 -72.2429 4.2896 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -759.931095578 Eh
Zero-point correction 0.094747 Eh
Thermal correction to Energy 0.104966 Eh
Thermal correction to Enthalpy 0.105911 Eh
Thermal correction to Gibbs Free Energy 0.059045 Eh
Sum of electronic and zero-point Energies -759.836349 Eh
Sum of electronic and thermal Energies -759.826129 Eh
Sum of electronic and thermal Enthalpies -759.825185 Eh
Sum of electronic and thermal Free Energies -759.872050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6389 -1.4102 0.0001 5.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2545 -75.5768 -72.2429 -3.9350 0.0003 0.0002

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