GENERAL INFO

Title: 000186437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 9 F 1 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: -1016.58772227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6173 -6.5484 0.0020 6.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0394 -119.4898 -133.1666 2.5326 -0.0050 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1016.58772899 Eh
Zero-point correction 0.227066 Eh
Thermal correction to Energy 0.242786 Eh
Thermal correction to Enthalpy 0.243730 Eh
Thermal correction to Gibbs Free Energy 0.184228 Eh
Sum of electronic and zero-point Energies -1016.360663 Eh
Sum of electronic and thermal Energies -1016.344943 Eh
Sum of electronic and thermal Enthalpies -1016.343999 Eh
Sum of electronic and thermal Free Energies -1016.403501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6320 -6.5470 0.0020 6.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1243 -119.2982 -133.1667 2.8341 -0.0052 0.0025

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