GENERAL INFO

Title: 000067563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 4 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: -781.021948302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6909 2.6388 0.0060 6.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9499 -77.5665 -73.9411 -2.5421 -0.0027 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -781.021914703 Eh
Zero-point correction 0.103270 Eh
Thermal correction to Energy 0.113257 Eh
Thermal correction to Enthalpy 0.114201 Eh
Thermal correction to Gibbs Free Energy 0.067504 Eh
Sum of electronic and zero-point Energies -780.918645 Eh
Sum of electronic and thermal Energies -780.908658 Eh
Sum of electronic and thermal Enthalpies -780.907714 Eh
Sum of electronic and thermal Free Energies -780.954411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2087 -4.6515 -0.0010 6.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3895 -73.8976 -73.9412 6.2411 -0.0006 -0.0047

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