GENERAL INFO

Title: 000009796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 2 O 2
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: -618.583903388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9084 1.1368 -0.8484 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0020 -66.2423 -64.1686 4.4941 -3.5956 2.1234

JOB |

Energies

Energy Value Units
SCF Done: -618.583911529 Eh
Zero-point correction 0.095353 Eh
Thermal correction to Energy 0.104582 Eh
Thermal correction to Enthalpy 0.105526 Eh
Thermal correction to Gibbs Free Energy 0.060229 Eh
Sum of electronic and zero-point Energies -618.488558 Eh
Sum of electronic and thermal Energies -618.479330 Eh
Sum of electronic and thermal Enthalpies -618.478385 Eh
Sum of electronic and thermal Free Energies -618.523683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8801 -1.1867 0.8762 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3799 -66.4106 -64.2581 -3.9595 3.5183 2.2701

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