GENERAL INFO

Title: 000098068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62172
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: -633.821018614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5743 2.2831 0.0901 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3903 -59.7160 -71.9128 7.3741 0.9637 -2.8316

JOB |

Energies

Energy Value Units
SCF Done: -633.821020623 Eh
Zero-point correction 0.135289 Eh
Thermal correction to Energy 0.146048 Eh
Thermal correction to Enthalpy 0.146993 Eh
Thermal correction to Gibbs Free Energy 0.097450 Eh
Sum of electronic and zero-point Energies -633.685731 Eh
Sum of electronic and thermal Energies -633.674972 Eh
Sum of electronic and thermal Enthalpies -633.674028 Eh
Sum of electronic and thermal Free Energies -633.723571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6747 -2.2054 0.1708 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9796 -60.5535 -71.8492 8.0372 -0.7117 2.4237

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