GENERAL INFO

Title: 000092944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59632
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: -1425.36591861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2951 0.0000 0.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5356 -100.5441 -102.1107 0.0001 -0.5862 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1425.36593205 Eh
Zero-point correction 0.064405 Eh
Thermal correction to Energy 0.081197 Eh
Thermal correction to Enthalpy 0.082141 Eh
Thermal correction to Gibbs Free Energy 0.020059 Eh
Sum of electronic and zero-point Energies -1425.301527 Eh
Sum of electronic and thermal Energies -1425.284735 Eh
Sum of electronic and thermal Enthalpies -1425.283791 Eh
Sum of electronic and thermal Free Energies -1425.345873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2949 0.0000 0.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6740 -100.5381 -101.9715 0.0000 0.6364 0.0000

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