GENERAL INFO

Title: 000067882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 O 3
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: -633.807517013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1979 2.4285 0.1359 3.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2461 -66.1221 -69.9319 -9.8934 -0.7639 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -633.807505675 Eh
Zero-point correction 0.135033 Eh
Thermal correction to Energy 0.145883 Eh
Thermal correction to Enthalpy 0.146827 Eh
Thermal correction to Gibbs Free Energy 0.096588 Eh
Sum of electronic and zero-point Energies -633.672473 Eh
Sum of electronic and thermal Energies -633.661622 Eh
Sum of electronic and thermal Enthalpies -633.660678 Eh
Sum of electronic and thermal Free Energies -633.710918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2166 -2.4153 -0.0048 3.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4477 -66.3964 -69.9097 9.7108 0.0441 -0.0147

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