GENERAL INFO

Title: 000298177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5F5
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: -958.400343223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2337 0.0000 0.0003 3.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6092 -108.0976 -85.0298 -0.0002 0.0008 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -958.400343227 Eh
Zero-point correction 0.136280 Eh
Thermal correction to Energy 0.149499 Eh
Thermal correction to Enthalpy 0.150443 Eh
Thermal correction to Gibbs Free Energy 0.096112 Eh
Sum of electronic and zero-point Energies -958.264063 Eh
Sum of electronic and thermal Energies -958.250844 Eh
Sum of electronic and thermal Enthalpies -958.249900 Eh
Sum of electronic and thermal Free Energies -958.304232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2336 0.0000 0.0003 3.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8640 -108.0976 -85.0298 -0.0001 -0.0007 0.0017

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