GENERAL INFO

Title: 000078976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51784
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: -1975.64170614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3306 0.0422 0.2411 0.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5216 -142.2546 -142.2187 0.4170 -1.2252 -0.1318

JOB |

Energies

Energy Value Units
SCF Done: -1975.64174755 Eh
Zero-point correction 0.090243 Eh
Thermal correction to Energy 0.113775 Eh
Thermal correction to Enthalpy 0.114719 Eh
Thermal correction to Gibbs Free Energy 0.036839 Eh
Sum of electronic and zero-point Energies -1975.551504 Eh
Sum of electronic and thermal Energies -1975.527973 Eh
Sum of electronic and thermal Enthalpies -1975.527029 Eh
Sum of electronic and thermal Free Energies -1975.604909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 0.1050 -0.2212 0.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4967 -142.1328 -142.3536 -1.0463 0.7546 -0.0548

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