GENERAL INFO

Title: 000249412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6F4
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: -859.282587051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.2582 1.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9080 -83.9844 -90.2353 -0.3109 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -859.282597987 Eh
Zero-point correction 0.144861 Eh
Thermal correction to Energy 0.157616 Eh
Thermal correction to Enthalpy 0.158561 Eh
Thermal correction to Gibbs Free Energy 0.105001 Eh
Sum of electronic and zero-point Energies -859.137737 Eh
Sum of electronic and thermal Energies -859.124982 Eh
Sum of electronic and thermal Enthalpies -859.124037 Eh
Sum of electronic and thermal Free Energies -859.177597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -1.2581 1.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9136 -83.9786 -90.4519 0.0023 0.0000 -0.0006

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