GENERAL INFO

Title: 000281977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12F2
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: -511.148765592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0012 0.0017 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1267 -55.2896 -55.2908 -0.0014 -0.0004 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -511.148792544 Eh
Zero-point correction 0.186115 Eh
Thermal correction to Energy 0.194040 Eh
Thermal correction to Enthalpy 0.194984 Eh
Thermal correction to Gibbs Free Energy 0.154049 Eh
Sum of electronic and zero-point Energies -510.962677 Eh
Sum of electronic and thermal Energies -510.954752 Eh
Sum of electronic and thermal Enthalpies -510.953808 Eh
Sum of electronic and thermal Free Energies -510.994744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0012 0.0001 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1268 -55.2872 -55.2926 0.0001 0.0000 0.0010

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