GENERAL INFO

Title: 000137094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1530.28647201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8998 -150.2706 -123.6619 -0.0001 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1530.28647201 Eh
Zero-point correction 0.107010 Eh
Thermal correction to Energy 0.126555 Eh
Thermal correction to Enthalpy 0.127499 Eh
Thermal correction to Gibbs Free Energy 0.059177 Eh
Sum of electronic and zero-point Energies -1530.179462 Eh
Sum of electronic and thermal Energies -1530.159917 Eh
Sum of electronic and thermal Enthalpies -1530.158973 Eh
Sum of electronic and thermal Free Energies -1530.227295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8998 -150.2706 -123.6619 -0.0001 0.0000 0.0002

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