GENERAL INFO

Title: 000265850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6F2O
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: -772.975770368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3416 4.1844 0.0005 4.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4049 -97.7446 -91.9707 4.9317 0.0028 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -772.975774183 Eh
Zero-point correction 0.149820 Eh
Thermal correction to Energy 0.161424 Eh
Thermal correction to Enthalpy 0.162369 Eh
Thermal correction to Gibbs Free Energy 0.111995 Eh
Sum of electronic and zero-point Energies -772.825954 Eh
Sum of electronic and thermal Energies -772.814350 Eh
Sum of electronic and thermal Enthalpies -772.813406 Eh
Sum of electronic and thermal Free Energies -772.863779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3040 -4.2052 0.0005 4.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1349 -97.5639 -91.9707 5.4672 -0.0028 0.0016

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