GENERAL INFO

Title: 000128319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 F 1 O 4
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: -978.959562688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0015 -0.9207 -1.4732 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4381 -109.2443 -120.5836 17.7178 -10.1426 1.8855

JOB |

Energies

Energy Value Units
SCF Done: -978.959553441 Eh
Zero-point correction 0.245906 Eh
Thermal correction to Energy 0.264422 Eh
Thermal correction to Enthalpy 0.265366 Eh
Thermal correction to Gibbs Free Energy 0.197895 Eh
Sum of electronic and zero-point Energies -978.713648 Eh
Sum of electronic and thermal Energies -978.695132 Eh
Sum of electronic and thermal Enthalpies -978.694187 Eh
Sum of electronic and thermal Free Energies -978.761659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0559 -0.0017 -1.7046 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5381 -113.8766 -115.8965 20.7731 -0.0749 -5.2976

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