GENERAL INFO

Title: 000009637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 14
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: -1662.94147575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 0.0003 0.0988 0.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1508 -119.4662 -119.6226 0.0007 -0.2160 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1662.94147743 Eh
Zero-point correction 0.075927 Eh
Thermal correction to Energy 0.095227 Eh
Thermal correction to Enthalpy 0.096171 Eh
Thermal correction to Gibbs Free Energy 0.029393 Eh
Sum of electronic and zero-point Energies -1662.865550 Eh
Sum of electronic and thermal Energies -1662.846250 Eh
Sum of electronic and thermal Enthalpies -1662.845306 Eh
Sum of electronic and thermal Free Energies -1662.912084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 -0.0001 0.0987 0.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1499 -119.4661 -119.6242 0.0011 0.2136 0.0017

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