GENERAL INFO

Title: 000142815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 F 14
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: -1855.66436690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1154 0.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9775 -151.7853 -139.0667 -0.0620 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1855.66436625 Eh
Zero-point correction 0.149367 Eh
Thermal correction to Energy 0.172763 Eh
Thermal correction to Enthalpy 0.173707 Eh
Thermal correction to Gibbs Free Energy 0.094637 Eh
Sum of electronic and zero-point Energies -1855.514999 Eh
Sum of electronic and thermal Energies -1855.491603 Eh
Sum of electronic and thermal Enthalpies -1855.490659 Eh
Sum of electronic and thermal Free Energies -1855.569729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1154 0.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9776 -151.7851 -139.0639 -0.0396 -0.0002 0.0009

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