GENERAL INFO

Title: 000077532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 F 15 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: -2107.43341254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5496 -0.8970 0.0639 2.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8497 -166.1030 -172.2366 -6.4727 5.9013 -1.3549

JOB |

Energies

Energy Value Units
SCF Done: -2107.43340936 Eh
Zero-point correction 0.189187 Eh
Thermal correction to Energy 0.219173 Eh
Thermal correction to Enthalpy 0.220117 Eh
Thermal correction to Gibbs Free Energy 0.124844 Eh
Sum of electronic and zero-point Energies -2107.244222 Eh
Sum of electronic and thermal Energies -2107.214236 Eh
Sum of electronic and thermal Enthalpies -2107.213292 Eh
Sum of electronic and thermal Free Energies -2107.308566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5509 -0.8178 0.3712 2.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9254 -168.1103 -170.5302 -3.8579 7.4491 -3.1851

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