GENERAL INFO

Title: 000102157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 18
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: -2100.00472534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0852 -0.0308 -0.2772 0.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1348 -146.3605 -145.8595 -0.6696 0.0314 0.2441

JOB |

Energies

Energy Value Units
SCF Done: -2100.00463513 Eh
Zero-point correction 0.091380 Eh
Thermal correction to Energy 0.116269 Eh
Thermal correction to Enthalpy 0.117213 Eh
Thermal correction to Gibbs Free Energy 0.038172 Eh
Sum of electronic and zero-point Energies -2099.913255 Eh
Sum of electronic and thermal Energies -2099.888366 Eh
Sum of electronic and thermal Enthalpies -2099.887422 Eh
Sum of electronic and thermal Free Energies -2099.966463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 0.0965 0.2613 0.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1336 -146.2194 -146.0025 0.6460 -0.1871 0.3322

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