GENERAL INFO

Title: 000262949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F5O
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: -920.576790551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7834 -0.4541 2.1516 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3831 -91.8786 -85.6174 0.5234 -2.8613 0.4164

JOB |

Energies

Energy Value Units
SCF Done: -920.576793131 Eh
Zero-point correction 0.144442 Eh
Thermal correction to Energy 0.159074 Eh
Thermal correction to Enthalpy 0.160018 Eh
Thermal correction to Gibbs Free Energy 0.102655 Eh
Sum of electronic and zero-point Energies -920.432351 Eh
Sum of electronic and thermal Energies -920.417720 Eh
Sum of electronic and thermal Enthalpies -920.416775 Eh
Sum of electronic and thermal Free Energies -920.474138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8410 0.2282 -2.0842 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7265 -91.8332 -85.7276 -0.0426 2.6949 0.7980

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