GENERAL INFO

Title: 000067831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40925
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: -942.670610607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5605 1.9618 2.4086 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6899 -73.0538 -69.9655 0.1935 -12.1615 5.0065

JOB |

Energies

Energy Value Units
SCF Done: -942.670583011 Eh
Zero-point correction 0.115558 Eh
Thermal correction to Energy 0.129169 Eh
Thermal correction to Enthalpy 0.130113 Eh
Thermal correction to Gibbs Free Energy 0.074958 Eh
Sum of electronic and zero-point Energies -942.555025 Eh
Sum of electronic and thermal Energies -942.541414 Eh
Sum of electronic and thermal Enthalpies -942.540470 Eh
Sum of electronic and thermal Free Energies -942.595625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7988 -1.9552 2.2425 3.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7177 -73.5480 -72.1858 -0.2462 12.7882 -4.2513

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