GENERAL INFO

Title: 000136240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69788
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: -484.703010967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6417 -3.3414 -0.1649 3.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7450 -57.4045 -61.0315 8.1904 0.3546 0.0712

JOB |

Energies

Energy Value Units
SCF Done: -484.703019076 Eh
Zero-point correction 0.148950 Eh
Thermal correction to Energy 0.158772 Eh
Thermal correction to Enthalpy 0.159717 Eh
Thermal correction to Gibbs Free Energy 0.113684 Eh
Sum of electronic and zero-point Energies -484.554070 Eh
Sum of electronic and thermal Energies -484.544247 Eh
Sum of electronic and thermal Enthalpies -484.543302 Eh
Sum of electronic and thermal Free Energies -484.589336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5648 -3.3592 0.0018 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3253 -57.9699 -61.0302 7.8386 -0.0044 0.0016

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