GENERAL INFO

Title: 000009640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5892
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: -1425.37585025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1455 -102.1445 -102.5358 0.0000 0.0075 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1425.37580774 Eh
Zero-point correction 0.065030 Eh
Thermal correction to Energy 0.081318 Eh
Thermal correction to Enthalpy 0.082262 Eh
Thermal correction to Gibbs Free Energy 0.022600 Eh
Sum of electronic and zero-point Energies -1425.310778 Eh
Sum of electronic and thermal Energies -1425.294490 Eh
Sum of electronic and thermal Enthalpies -1425.293546 Eh
Sum of electronic and thermal Free Energies -1425.353208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1459 -102.1456 -102.5358 -0.0005 0.0032 -0.0061

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