GENERAL INFO

Title: 000136193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 12
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: -1425.38343146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0001 0.0006 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2977 -103.4407 -98.7667 0.0000 0.0025 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1425.38343146 Eh
Zero-point correction 0.064248 Eh
Thermal correction to Energy 0.081070 Eh
Thermal correction to Enthalpy 0.082014 Eh
Thermal correction to Gibbs Free Energy 0.019773 Eh
Sum of electronic and zero-point Energies -1425.319183 Eh
Sum of electronic and thermal Energies -1425.302362 Eh
Sum of electronic and thermal Enthalpies -1425.301417 Eh
Sum of electronic and thermal Free Energies -1425.363658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0001 0.0006 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2977 -103.4407 -98.7666 -0.0005 0.0022 0.0021

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