GENERAL INFO

Title: 000238304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11F7O2
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: -1235.68952127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1648 -2.1192 2.4535 5.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6606 -107.6764 -118.7352 -5.8135 2.0264 1.8449

JOB |

Energies

Energy Value Units
SCF Done: -1235.68954305 Eh
Zero-point correction 0.199973 Eh
Thermal correction to Energy 0.220836 Eh
Thermal correction to Enthalpy 0.221780 Eh
Thermal correction to Gibbs Free Energy 0.147155 Eh
Sum of electronic and zero-point Energies -1235.489570 Eh
Sum of electronic and thermal Energies -1235.468707 Eh
Sum of electronic and thermal Enthalpies -1235.467763 Eh
Sum of electronic and thermal Free Energies -1235.542388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1780 -0.5146 3.1851 5.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5420 -108.8885 -118.0024 -4.2478 4.1509 -3.5783

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