GENERAL INFO

Title: 000059044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1250.95719834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2821 1.3566 -0.1770 4.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8419 -130.9598 -115.1257 2.9514 3.5659 -1.1864

JOB |

Energies

Energy Value Units
SCF Done: -1250.95719353 Eh
Zero-point correction 0.244110 Eh
Thermal correction to Energy 0.265189 Eh
Thermal correction to Enthalpy 0.266133 Eh
Thermal correction to Gibbs Free Energy 0.193077 Eh
Sum of electronic and zero-point Energies -1250.713083 Eh
Sum of electronic and thermal Energies -1250.692005 Eh
Sum of electronic and thermal Enthalpies -1250.691061 Eh
Sum of electronic and thermal Free Energies -1250.764117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2663 -1.4048 -0.1838 4.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0322 -131.2149 -115.1134 3.2143 -3.5500 1.2677

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