GENERAL INFO

Title: 000262948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5F5
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: -844.213304085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8712 0.0406 -0.2217 2.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1674 -88.6135 -74.5742 0.0600 0.7180 1.9574

JOB |

Energies

Energy Value Units
SCF Done: -844.213305922 Eh
Zero-point correction 0.117051 Eh
Thermal correction to Energy 0.130119 Eh
Thermal correction to Enthalpy 0.131063 Eh
Thermal correction to Gibbs Free Energy 0.077553 Eh
Sum of electronic and zero-point Energies -844.096255 Eh
Sum of electronic and thermal Energies -844.083187 Eh
Sum of electronic and thermal Enthalpies -844.082243 Eh
Sum of electronic and thermal Free Energies -844.135753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8735 0.0588 0.1799 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0889 -88.2580 -74.9469 0.0289 0.7028 2.9403

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