GENERAL INFO

Title: 000074104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 2 O 1
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: -583.878437662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1033 -0.6138 -1.7315 4.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8027 -59.3369 -65.2933 -1.7745 -3.4641 1.4783

JOB |

Energies

Energy Value Units
SCF Done: -583.878437200 Eh
Zero-point correction 0.141191 Eh
Thermal correction to Energy 0.151590 Eh
Thermal correction to Enthalpy 0.152535 Eh
Thermal correction to Gibbs Free Energy 0.103654 Eh
Sum of electronic and zero-point Energies -583.737247 Eh
Sum of electronic and thermal Energies -583.726847 Eh
Sum of electronic and thermal Enthalpies -583.725903 Eh
Sum of electronic and thermal Free Energies -583.774783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1256 -0.4457 1.7300 4.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0323 -59.5460 -65.0613 1.5080 -3.4139 -1.8575

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