GENERAL INFO

Title: 000238290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5F5O
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: -767.182679037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4749 1.6523 1.5880 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0463 -64.1346 -65.6273 2.2811 3.9911 -1.5738

JOB |

Energies

Energy Value Units
SCF Done: -767.182680586 Eh
Zero-point correction 0.097180 Eh
Thermal correction to Energy 0.108927 Eh
Thermal correction to Enthalpy 0.109871 Eh
Thermal correction to Gibbs Free Energy 0.058116 Eh
Sum of electronic and zero-point Energies -767.085501 Eh
Sum of electronic and thermal Energies -767.073753 Eh
Sum of electronic and thermal Enthalpies -767.072809 Eh
Sum of electronic and thermal Free Energies -767.124565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5358 -1.5949 1.5501 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6228 -64.2605 -65.8620 2.0859 -3.8829 1.7159

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