GENERAL INFO

Title: 000067773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 3
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: -529.382931330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3058 -1.4574 0.0000 1.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4396 -43.4931 -50.4169 -0.1552 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -529.382930292 Eh
Zero-point correction 0.073776 Eh
Thermal correction to Energy 0.080859 Eh
Thermal correction to Enthalpy 0.081803 Eh
Thermal correction to Gibbs Free Energy 0.042058 Eh
Sum of electronic and zero-point Energies -529.309154 Eh
Sum of electronic and thermal Energies -529.302071 Eh
Sum of electronic and thermal Enthalpies -529.301127 Eh
Sum of electronic and thermal Free Energies -529.340873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3027 -1.4602 0.0000 1.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3738 -43.4186 -50.4169 -0.1910 -0.0001 0.0002

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