GENERAL INFO

Title: 000094783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 16 O 1
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: -1975.62385192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 1.2694 -0.0322 1.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3215 -142.6309 -142.6807 -0.2446 -0.5115 -0.6270

JOB |

Energies

Energy Value Units
SCF Done: -1975.62379224 Eh
Zero-point correction 0.090509 Eh
Thermal correction to Energy 0.113538 Eh
Thermal correction to Enthalpy 0.114483 Eh
Thermal correction to Gibbs Free Energy 0.039369 Eh
Sum of electronic and zero-point Energies -1975.533283 Eh
Sum of electronic and thermal Energies -1975.510254 Eh
Sum of electronic and thermal Enthalpies -1975.509310 Eh
Sum of electronic and thermal Free Energies -1975.584423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1909 1.2534 0.0651 1.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3289 -142.6072 -142.6981 0.1228 -0.6275 0.5478

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