GENERAL INFO

Title: 000105015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 6 O 1
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: -827.049087043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4003 0.7589 -0.1197 1.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0258 -62.9760 -60.8182 -7.0064 0.5005 -1.0767

JOB |

Energies

Energy Value Units
SCF Done: -827.049081462 Eh
Zero-point correction 0.062790 Eh
Thermal correction to Energy 0.073723 Eh
Thermal correction to Enthalpy 0.074667 Eh
Thermal correction to Gibbs Free Energy 0.023914 Eh
Sum of electronic and zero-point Energies -826.986292 Eh
Sum of electronic and thermal Energies -826.975358 Eh
Sum of electronic and thermal Enthalpies -826.974414 Eh
Sum of electronic and thermal Free Energies -827.025168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8300 -1.3643 -0.0269 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7283 -55.5544 -61.1315 -4.8008 1.1428 0.7143

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