GENERAL INFO

Title: 000067979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -558.685639022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5665 1.5586 1.3774 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2716 -60.8652 -67.7100 -0.0332 1.7781 2.5993

JOB |

Energies

Energy Value Units
SCF Done: -558.685651133 Eh
Zero-point correction 0.131559 Eh
Thermal correction to Energy 0.141314 Eh
Thermal correction to Enthalpy 0.142258 Eh
Thermal correction to Gibbs Free Energy 0.094556 Eh
Sum of electronic and zero-point Energies -558.554092 Eh
Sum of electronic and thermal Energies -558.544337 Eh
Sum of electronic and thermal Enthalpies -558.543393 Eh
Sum of electronic and thermal Free Energies -558.591095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6532 -1.7367 -1.0975 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1383 -60.0136 -68.4136 -0.7152 -1.2344 1.4174

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