GENERAL INFO

Title: 000136359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 22
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: -2651.22151542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0008 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8925 -195.7186 -195.3969 0.0000 0.5152 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2651.22151284 Eh
Zero-point correction 0.126249 Eh
Thermal correction to Energy 0.157366 Eh
Thermal correction to Enthalpy 0.158310 Eh
Thermal correction to Gibbs Free Energy 0.067703 Eh
Sum of electronic and zero-point Energies -2651.095264 Eh
Sum of electronic and thermal Energies -2651.064147 Eh
Sum of electronic and thermal Enthalpies -2651.063203 Eh
Sum of electronic and thermal Free Energies -2651.153810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 0.0000 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9044 -195.7187 -195.3850 0.0000 0.5208 0.0000

Report data Creative Commons License
This HTML file Creative Commons License