GENERAL INFO

Title: 000285368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6F6
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: -944.661489449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0771 3.0643 1.9911 3.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5019 -78.1210 -85.3302 2.2855 -7.4025 -2.5878

JOB |

Energies

Energy Value Units
SCF Done: -944.661485595 Eh
Zero-point correction 0.133491 Eh
Thermal correction to Energy 0.146948 Eh
Thermal correction to Enthalpy 0.147893 Eh
Thermal correction to Gibbs Free Energy 0.090027 Eh
Sum of electronic and zero-point Energies -944.527995 Eh
Sum of electronic and thermal Energies -944.514537 Eh
Sum of electronic and thermal Enthalpies -944.513593 Eh
Sum of electronic and thermal Free Energies -944.571459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0906 2.9914 2.0920 3.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8977 -77.6478 -85.1613 2.1300 -6.9788 -2.4098

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