GENERAL INFO

Title: 000009696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 F 5
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: -727.674349657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8456 0.0004 1.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1098 -60.3525 -57.4073 0.0004 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -727.674349657 Eh
Zero-point correction 0.057236 Eh
Thermal correction to Energy 0.066283 Eh
Thermal correction to Enthalpy 0.067227 Eh
Thermal correction to Gibbs Free Energy 0.022855 Eh
Sum of electronic and zero-point Energies -727.617114 Eh
Sum of electronic and thermal Energies -727.608066 Eh
Sum of electronic and thermal Enthalpies -727.607122 Eh
Sum of electronic and thermal Free Energies -727.651494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8456 0.0004 1.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1098 -60.2557 -57.4073 0.0005 -0.0003 0.0005

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