GENERAL INFO

Title: 000143234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 16
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: -1976.61419054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2461 -152.7106 -148.2834 0.0000 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1976.61419054 Eh
Zero-point correction 0.099208 Eh
Thermal correction to Energy 0.122419 Eh
Thermal correction to Enthalpy 0.123363 Eh
Thermal correction to Gibbs Free Energy 0.048335 Eh
Sum of electronic and zero-point Energies -1976.514983 Eh
Sum of electronic and thermal Energies -1976.491772 Eh
Sum of electronic and thermal Enthalpies -1976.490827 Eh
Sum of electronic and thermal Free Energies -1976.565856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2461 -152.7106 -148.2834 0.0000 0.0006 0.0000

Report data Creative Commons License
This HTML file Creative Commons License