GENERAL INFO

Title: 000075066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 13 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: -1909.13557700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2486 -2.1160 -2.0522 3.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5401 -158.3038 -158.9349 9.2829 10.9606 -1.0883

JOB |

Energies

Energy Value Units
SCF Done: -1909.13560029 Eh
Zero-point correction 0.206815 Eh
Thermal correction to Energy 0.235104 Eh
Thermal correction to Enthalpy 0.236049 Eh
Thermal correction to Gibbs Free Energy 0.145090 Eh
Sum of electronic and zero-point Energies -1908.928785 Eh
Sum of electronic and thermal Energies -1908.900496 Eh
Sum of electronic and thermal Enthalpies -1908.899552 Eh
Sum of electronic and thermal Free Energies -1908.990510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2351 -2.2430 1.9283 3.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0581 -158.0079 -159.2324 -10.2524 10.5647 1.0949

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