GENERAL INFO

Title: 000125529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 1 O 2
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: -790.578034219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6955 -0.9769 1.2364 4.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5581 -91.3528 -88.6315 -4.1358 -9.2450 -5.9761

JOB |

Energies

Energy Value Units
SCF Done: -790.578066274 Eh
Zero-point correction 0.233243 Eh
Thermal correction to Energy 0.248218 Eh
Thermal correction to Enthalpy 0.249162 Eh
Thermal correction to Gibbs Free Energy 0.188841 Eh
Sum of electronic and zero-point Energies -790.344823 Eh
Sum of electronic and thermal Energies -790.329849 Eh
Sum of electronic and thermal Enthalpies -790.328904 Eh
Sum of electronic and thermal Free Energies -790.389225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6890 -1.4798 -0.5847 4.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5833 -86.2780 -94.4012 0.0482 -10.5469 4.9096

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