GENERAL INFO

Title: 000074105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42713
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: -1425.37546827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7690 -0.4505 0.1579 0.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3596 -102.7146 -99.1772 -0.0970 -1.2141 0.7179

JOB |

Energies

Energy Value Units
SCF Done: -1425.37548041 Eh
Zero-point correction 0.064022 Eh
Thermal correction to Energy 0.081260 Eh
Thermal correction to Enthalpy 0.082204 Eh
Thermal correction to Gibbs Free Energy 0.016991 Eh
Sum of electronic and zero-point Energies -1425.311458 Eh
Sum of electronic and thermal Energies -1425.294221 Eh
Sum of electronic and thermal Enthalpies -1425.293276 Eh
Sum of electronic and thermal Free Energies -1425.358489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7622 -0.4872 -0.0390 0.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3753 -102.8415 -99.0356 -0.2213 -1.1709 0.1929

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