GENERAL INFO

Title: 000009837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8047
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: -558.684459752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4814 -0.1170 -1.8313 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2898 -54.5986 -68.4868 0.0431 1.1078 -0.7448

JOB |

Energies

Energy Value Units
SCF Done: -558.684462500 Eh
Zero-point correction 0.131280 Eh
Thermal correction to Energy 0.140200 Eh
Thermal correction to Enthalpy 0.141144 Eh
Thermal correction to Gibbs Free Energy 0.095692 Eh
Sum of electronic and zero-point Energies -558.553182 Eh
Sum of electronic and thermal Energies -558.544263 Eh
Sum of electronic and thermal Enthalpies -558.543319 Eh
Sum of electronic and thermal Free Energies -558.588770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4951 0.2027 -1.8050 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5990 -54.6928 -68.3239 0.1177 -1.2134 1.3600

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