GENERAL INFO

Title: 000144723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1938.54742388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0607 0.1219 0.2425 0.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1862 -143.1146 -144.1000 -0.1320 0.2349 -0.4383

JOB |

Energies

Energy Value Units
SCF Done: -1938.54740037 Eh
Zero-point correction 0.093669 Eh
Thermal correction to Energy 0.115861 Eh
Thermal correction to Enthalpy 0.116805 Eh
Thermal correction to Gibbs Free Energy 0.044654 Eh
Sum of electronic and zero-point Energies -1938.453731 Eh
Sum of electronic and thermal Energies -1938.431540 Eh
Sum of electronic and thermal Enthalpies -1938.430595 Eh
Sum of electronic and thermal Free Energies -1938.502747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0605 0.1114 -0.2476 0.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1746 -143.0814 -144.1475 0.1490 0.2292 0.3811

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