GENERAL INFO

Title: 000067738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 10
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: -1225.84441853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9643 0.0000 0.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9589 -90.3240 -89.2386 0.0001 -0.4303 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1225.84441814 Eh
Zero-point correction 0.059534 Eh
Thermal correction to Energy 0.073852 Eh
Thermal correction to Enthalpy 0.074796 Eh
Thermal correction to Gibbs Free Energy 0.018704 Eh
Sum of electronic and zero-point Energies -1225.784884 Eh
Sum of electronic and thermal Energies -1225.770566 Eh
Sum of electronic and thermal Enthalpies -1225.769622 Eh
Sum of electronic and thermal Free Energies -1225.825714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.9643 0.0000 0.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9617 -90.2789 -89.2358 -0.0001 0.4149 0.0001

Report data Creative Commons License
This HTML file Creative Commons License