GENERAL INFO

Title: 000247399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7FO3
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: -786.058161228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6143 5.9867 0.0008 6.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0615 -91.4117 -89.2200 -2.3870 0.1564 -1.3756

JOB |

Energies

Energy Value Units
SCF Done: -786.058165435 Eh
Zero-point correction 0.159817 Eh
Thermal correction to Energy 0.172016 Eh
Thermal correction to Enthalpy 0.172961 Eh
Thermal correction to Gibbs Free Energy 0.121213 Eh
Sum of electronic and zero-point Energies -785.898348 Eh
Sum of electronic and thermal Energies -785.886149 Eh
Sum of electronic and thermal Enthalpies -785.885205 Eh
Sum of electronic and thermal Free Energies -785.936952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4419 6.0874 -0.0188 6.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2503 -91.2731 -89.2297 1.7923 0.0932 1.3951

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