GENERAL INFO

Title: 000291265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4F6O2
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: -941.450724307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7814 2.3500 -1.0808 3.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8733 -72.9634 -72.9513 6.0389 -0.1764 -1.0903

JOB |

Energies

Energy Value Units
SCF Done: -941.450764132 Eh
Zero-point correction 0.093981 Eh
Thermal correction to Energy 0.106507 Eh
Thermal correction to Enthalpy 0.107451 Eh
Thermal correction to Gibbs Free Energy 0.054480 Eh
Sum of electronic and zero-point Energies -941.356783 Eh
Sum of electronic and thermal Energies -941.344257 Eh
Sum of electronic and thermal Enthalpies -941.343313 Eh
Sum of electronic and thermal Free Energies -941.396284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5008 -0.6716 1.3113 3.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7658 -80.0337 -72.6886 0.3089 -1.4420 0.3387

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