GENERAL INFO

Title: 000104367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 7 F 23 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: -3057.68800743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3532 1.4682 2.6238 3.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8204 -234.9509 -239.1762 -9.5785 -18.2593 5.0711

JOB |

Energies

Energy Value Units
SCF Done: -3057.68803533 Eh
Zero-point correction 0.233906 Eh
Thermal correction to Energy 0.275777 Eh
Thermal correction to Enthalpy 0.276721 Eh
Thermal correction to Gibbs Free Energy 0.155423 Eh
Sum of electronic and zero-point Energies -3057.454129 Eh
Sum of electronic and thermal Energies -3057.412258 Eh
Sum of electronic and thermal Enthalpies -3057.411314 Eh
Sum of electronic and thermal Free Energies -3057.532612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2868 1.3914 2.7219 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7729 -235.1258 -238.2905 -9.3603 -19.5390 5.5914

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