GENERAL INFO

Title: 000067983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 2
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: -469.488895582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2901 -1.9930 -0.0268 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3321 -47.2157 -53.0090 2.4993 0.0372 0.0755

JOB |

Energies

Energy Value Units
SCF Done: -469.488883151 Eh
Zero-point correction 0.109217 Eh
Thermal correction to Energy 0.117224 Eh
Thermal correction to Enthalpy 0.118168 Eh
Thermal correction to Gibbs Free Energy 0.076312 Eh
Sum of electronic and zero-point Energies -469.379666 Eh
Sum of electronic and thermal Energies -469.371659 Eh
Sum of electronic and thermal Enthalpies -469.370715 Eh
Sum of electronic and thermal Free Energies -469.412571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3318 -1.9655 0.0016 2.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3070 -47.2474 -53.0098 2.6117 -0.0028 -0.0025

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