GENERAL INFO

Title: 000067662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 1 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: -714.253939982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2242 -1.7570 -2.6001 4.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3492 -92.9193 -90.1744 2.6056 -13.4831 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -714.253945182 Eh
Zero-point correction 0.205893 Eh
Thermal correction to Energy 0.218840 Eh
Thermal correction to Enthalpy 0.219784 Eh
Thermal correction to Gibbs Free Energy 0.165670 Eh
Sum of electronic and zero-point Energies -714.048053 Eh
Sum of electronic and thermal Energies -714.035105 Eh
Sum of electronic and thermal Enthalpies -714.034161 Eh
Sum of electronic and thermal Free Energies -714.088275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1882 -1.8154 -2.6043 4.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6924 -92.8073 -90.5720 2.5725 -13.4196 0.0860

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