GENERAL INFO

Title: 000067696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 O 2
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: -558.643672933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4824 -1.8518 0.0000 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9577 -57.7960 -64.3324 17.7715 0.0048 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -558.643647974 Eh
Zero-point correction 0.130686 Eh
Thermal correction to Energy 0.140691 Eh
Thermal correction to Enthalpy 0.141635 Eh
Thermal correction to Gibbs Free Energy 0.095149 Eh
Sum of electronic and zero-point Energies -558.512962 Eh
Sum of electronic and thermal Energies -558.502957 Eh
Sum of electronic and thermal Enthalpies -558.502012 Eh
Sum of electronic and thermal Free Energies -558.548499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5584 -1.7011 0.0000 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9486 -59.4248 -64.3323 18.0956 0.0050 -0.0023

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