GENERAL INFO

Title: 000073755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 F 5 O 1
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: -1071.59454794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8389 0.0019 -2.8773 4.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8672 -117.4209 -104.6151 -0.0015 7.0904 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1071.59454461 Eh
Zero-point correction 0.145391 Eh
Thermal correction to Energy 0.160558 Eh
Thermal correction to Enthalpy 0.161503 Eh
Thermal correction to Gibbs Free Energy 0.102265 Eh
Sum of electronic and zero-point Energies -1071.449154 Eh
Sum of electronic and thermal Energies -1071.433986 Eh
Sum of electronic and thermal Enthalpies -1071.433042 Eh
Sum of electronic and thermal Free Energies -1071.492280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8098 -0.0021 -2.9157 4.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1332 -117.4209 -104.5224 -0.0025 -7.4896 0.0045

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