GENERAL INFO

Title: 000150242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -942.832410942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6006 -4.5903 0.5283 4.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7530 -120.0679 -126.4206 -0.9078 -2.0746 3.8733

JOB |

Energies

Energy Value Units
SCF Done: -942.832414927 Eh
Zero-point correction 0.258649 Eh
Thermal correction to Energy 0.275227 Eh
Thermal correction to Enthalpy 0.276171 Eh
Thermal correction to Gibbs Free Energy 0.215194 Eh
Sum of electronic and zero-point Energies -942.573766 Eh
Sum of electronic and thermal Energies -942.557188 Eh
Sum of electronic and thermal Enthalpies -942.556244 Eh
Sum of electronic and thermal Free Energies -942.617221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5712 4.5999 0.5328 4.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8912 -119.4479 -126.3786 -0.7904 2.3094 -3.8421

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