GENERAL INFO

Title: 000013518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 12 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: -1576.87215396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5947 0.6275 -0.1407 1.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8413 -116.7270 -104.9306 -1.4374 -3.9449 3.4992

JOB |

Energies

Energy Value Units
SCF Done: -1576.87208274 Eh
Zero-point correction 0.092900 Eh
Thermal correction to Energy 0.112472 Eh
Thermal correction to Enthalpy 0.113416 Eh
Thermal correction to Gibbs Free Energy 0.046570 Eh
Sum of electronic and zero-point Energies -1576.779183 Eh
Sum of electronic and thermal Energies -1576.759611 Eh
Sum of electronic and thermal Enthalpies -1576.758666 Eh
Sum of electronic and thermal Free Energies -1576.825512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6076 0.5927 -0.1480 1.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7301 -116.0317 -105.8651 -1.9816 -4.0574 4.4798

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