GENERAL INFO

Title: 000080230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -607.915022689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6749 0.0989 -0.0449 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5798 -56.8664 -67.0268 0.2698 0.2521 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -607.915023578 Eh
Zero-point correction 0.128876 Eh
Thermal correction to Energy 0.138139 Eh
Thermal correction to Enthalpy 0.139083 Eh
Thermal correction to Gibbs Free Energy 0.093671 Eh
Sum of electronic and zero-point Energies -607.786148 Eh
Sum of electronic and thermal Energies -607.776885 Eh
Sum of electronic and thermal Enthalpies -607.775941 Eh
Sum of electronic and thermal Free Energies -607.821352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6750 0.0808 0.0609 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7627 -56.8640 -67.0251 -0.2291 0.2686 0.0008

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