GENERAL INFO

Title: 000082068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -484.710152088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5764 1.1206 1.0470 3.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0376 -52.1701 -59.0663 0.4481 -5.4830 -1.7463

JOB |

Energies

Energy Value Units
SCF Done: -484.710168043 Eh
Zero-point correction 0.149889 Eh
Thermal correction to Energy 0.159300 Eh
Thermal correction to Enthalpy 0.160244 Eh
Thermal correction to Gibbs Free Energy 0.114414 Eh
Sum of electronic and zero-point Energies -484.560279 Eh
Sum of electronic and thermal Energies -484.550868 Eh
Sum of electronic and thermal Enthalpies -484.549924 Eh
Sum of electronic and thermal Free Energies -484.595754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5062 1.1697 1.2170 3.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7931 -51.9650 -59.1704 1.3668 -5.3540 -0.7433

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