GENERAL INFO

Title: 000252332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7FO3
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: -633.821272791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9337 -2.8458 2.8807 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2927 -68.0506 -68.9377 -0.0274 0.9135 -3.9507

JOB |

Energies

Energy Value Units
SCF Done: -633.821269770 Eh
Zero-point correction 0.135389 Eh
Thermal correction to Energy 0.146098 Eh
Thermal correction to Enthalpy 0.147042 Eh
Thermal correction to Gibbs Free Energy 0.097726 Eh
Sum of electronic and zero-point Energies -633.685881 Eh
Sum of electronic and thermal Energies -633.675172 Eh
Sum of electronic and thermal Enthalpies -633.674228 Eh
Sum of electronic and thermal Free Energies -633.723544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7371 3.7592 0.3479 4.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1732 -64.7199 -72.3899 -0.8976 -0.8718 0.4266

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