GENERAL INFO

Title: 000124367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -942.680778218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1783 -0.9885 0.4920 4.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2774 -65.0724 -76.2082 -4.2349 2.0477 -4.6391

JOB |

Energies

Energy Value Units
SCF Done: -942.680805967 Eh
Zero-point correction 0.117011 Eh
Thermal correction to Energy 0.131107 Eh
Thermal correction to Enthalpy 0.132051 Eh
Thermal correction to Gibbs Free Energy 0.073801 Eh
Sum of electronic and zero-point Energies -942.563795 Eh
Sum of electronic and thermal Energies -942.549699 Eh
Sum of electronic and thermal Enthalpies -942.548755 Eh
Sum of electronic and thermal Free Energies -942.607005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2367 -2.7037 -0.9427 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0859 -73.8436 -75.8040 2.7968 -5.4685 -0.9640

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