GENERAL INFO

Title: 000036945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 6 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: -1137.73778277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2207 2.2560 -1.4920 2.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8358 -116.7399 -104.1525 -0.1818 2.5797 0.9413

JOB |

Energies

Energy Value Units
SCF Done: -1137.73774766 Eh
Zero-point correction 0.232086 Eh
Thermal correction to Energy 0.252523 Eh
Thermal correction to Enthalpy 0.253467 Eh
Thermal correction to Gibbs Free Energy 0.180817 Eh
Sum of electronic and zero-point Energies -1137.505662 Eh
Sum of electronic and thermal Energies -1137.485225 Eh
Sum of electronic and thermal Enthalpies -1137.484281 Eh
Sum of electronic and thermal Free Energies -1137.556930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2151 -2.3217 -1.3921 2.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8922 -117.0347 -104.1363 -0.3737 -2.6171 -0.5114

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