GENERAL INFO

Title: 000259022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F2O
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: -890.714770951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4004 1.3774 -0.2678 1.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2152 -104.5873 -113.3832 -0.7998 0.7633 -1.3838

JOB |

Energies

Energy Value Units
SCF Done: -890.714783092 Eh
Zero-point correction 0.230996 Eh
Thermal correction to Energy 0.247953 Eh
Thermal correction to Enthalpy 0.248897 Eh
Thermal correction to Gibbs Free Energy 0.183413 Eh
Sum of electronic and zero-point Energies -890.483787 Eh
Sum of electronic and thermal Energies -890.466830 Eh
Sum of electronic and thermal Enthalpies -890.465886 Eh
Sum of electronic and thermal Free Energies -890.531370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4057 -1.4016 0.0339 1.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2203 -104.3918 -113.5599 0.8279 -0.5325 -0.0178

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