GENERAL INFO

Title: 000136466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1301.98852757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4548 0.0004 0.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2921 -105.4931 -95.5960 0.0005 -0.0242 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1301.98852756 Eh
Zero-point correction 0.071428 Eh
Thermal correction to Energy 0.087351 Eh
Thermal correction to Enthalpy 0.088295 Eh
Thermal correction to Gibbs Free Energy 0.026609 Eh
Sum of electronic and zero-point Energies -1301.917099 Eh
Sum of electronic and thermal Energies -1301.901177 Eh
Sum of electronic and thermal Enthalpies -1301.900233 Eh
Sum of electronic and thermal Free Energies -1301.961918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4548 -0.0004 0.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2921 -105.4883 -95.5960 -0.0006 0.0082 0.0002

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