GENERAL INFO

Title: 000262911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6F8
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: -1334.39800851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0911 0.0027 0.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5674 -131.6680 -131.6653 0.0115 0.3716 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1334.39801702 Eh
Zero-point correction 0.165785 Eh
Thermal correction to Energy 0.185636 Eh
Thermal correction to Enthalpy 0.186580 Eh
Thermal correction to Gibbs Free Energy 0.116856 Eh
Sum of electronic and zero-point Energies -1334.232232 Eh
Sum of electronic and thermal Energies -1334.212381 Eh
Sum of electronic and thermal Enthalpies -1334.211437 Eh
Sum of electronic and thermal Free Energies -1334.281161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0911 0.0000 0.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5680 -131.6672 -131.6646 -0.0002 0.4047 0.0000

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