GENERAL INFO

Title: 000271106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FO3
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: -673.074576604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1586 1.7382 -0.0367 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4304 -78.0292 -69.8416 -11.3204 -3.8919 -1.5197

JOB |

Energies

Energy Value Units
SCF Done: -673.074601107 Eh
Zero-point correction 0.163972 Eh
Thermal correction to Energy 0.176013 Eh
Thermal correction to Enthalpy 0.176957 Eh
Thermal correction to Gibbs Free Energy 0.124263 Eh
Sum of electronic and zero-point Energies -672.910629 Eh
Sum of electronic and thermal Energies -672.898588 Eh
Sum of electronic and thermal Enthalpies -672.897644 Eh
Sum of electronic and thermal Free Energies -672.950338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1400 1.6342 0.5972 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3224 -74.1315 -69.7461 9.1859 0.0563 -1.2400

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