GENERAL INFO

Title: 000101640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1900.49223699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2502 -0.0005 0.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1532 -136.8413 -137.1971 -0.0005 0.4436 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1900.49232337 Eh
Zero-point correction 0.086805 Eh
Thermal correction to Energy 0.108891 Eh
Thermal correction to Enthalpy 0.109835 Eh
Thermal correction to Gibbs Free Energy 0.036882 Eh
Sum of electronic and zero-point Energies -1900.405519 Eh
Sum of electronic and thermal Energies -1900.383433 Eh
Sum of electronic and thermal Enthalpies -1900.382488 Eh
Sum of electronic and thermal Free Energies -1900.455441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2504 -0.0004 0.0005 0.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8366 -136.2146 -137.1347 -0.0019 0.0021 -0.5063

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