GENERAL INFO

Title: 000258895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3F7
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: -1004.56067896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.4063 -0.0002 1.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2156 -85.5143 -85.0999 0.0005 -0.0099 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1004.56067895 Eh
Zero-point correction 0.096495 Eh
Thermal correction to Energy 0.107820 Eh
Thermal correction to Enthalpy 0.108764 Eh
Thermal correction to Gibbs Free Energy 0.058812 Eh
Sum of electronic and zero-point Energies -1004.464184 Eh
Sum of electronic and thermal Energies -1004.452859 Eh
Sum of electronic and thermal Enthalpies -1004.451914 Eh
Sum of electronic and thermal Free Energies -1004.501867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4063 -0.0001 1.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2156 -85.3820 -85.0999 0.0000 -0.0019 0.0001

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