GENERAL INFO

Title: 000189386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1018.93985554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5826 3.8270 -0.3676 4.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4107 -126.6431 -135.8481 -3.3601 1.7753 -3.5534

JOB |

Energies

Energy Value Units
SCF Done: -1018.93983781 Eh
Zero-point correction 0.270422 Eh
Thermal correction to Energy 0.287902 Eh
Thermal correction to Enthalpy 0.288847 Eh
Thermal correction to Gibbs Free Energy 0.225679 Eh
Sum of electronic and zero-point Energies -1018.669416 Eh
Sum of electronic and thermal Energies -1018.651935 Eh
Sum of electronic and thermal Enthalpies -1018.650991 Eh
Sum of electronic and thermal Free Energies -1018.714159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6299 3.8050 -0.2325 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2016 -125.4655 -136.0664 -2.8260 1.5623 -3.3531

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