GENERAL INFO

Title: 000136473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -903.425746999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1247 3.3470 1.1753 3.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4135 -63.2478 -68.1852 4.3858 -3.2738 3.5340

JOB |

Energies

Energy Value Units
SCF Done: -903.425725240 Eh
Zero-point correction 0.087780 Eh
Thermal correction to Energy 0.100321 Eh
Thermal correction to Enthalpy 0.101265 Eh
Thermal correction to Gibbs Free Energy 0.048610 Eh
Sum of electronic and zero-point Energies -903.337945 Eh
Sum of electronic and thermal Energies -903.325405 Eh
Sum of electronic and thermal Enthalpies -903.324460 Eh
Sum of electronic and thermal Free Energies -903.377115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0216 3.3707 -1.2007 3.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0987 -62.7593 -67.7706 -4.4024 -3.3553 -3.3394

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