GENERAL INFO

Title: 000036965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 6 O 3
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: -1327.06303589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2712 0.1835 0.9328 8.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9339 -123.5857 -126.5785 11.5251 6.6659 -0.8287

JOB |

Energies

Energy Value Units
SCF Done: -1327.06303754 Eh
Zero-point correction 0.255580 Eh
Thermal correction to Energy 0.277582 Eh
Thermal correction to Enthalpy 0.278526 Eh
Thermal correction to Gibbs Free Energy 0.204090 Eh
Sum of electronic and zero-point Energies -1326.807457 Eh
Sum of electronic and thermal Energies -1326.785456 Eh
Sum of electronic and thermal Enthalpies -1326.784511 Eh
Sum of electronic and thermal Free Energies -1326.858948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2803 -0.1917 0.8516 8.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2149 -124.1170 -126.8765 10.6173 8.3162 -0.8743

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