GENERAL INFO

Title: 000102830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 22 O 2
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: -2725.43455895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.0001 -0.4400 0.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0923 -191.2230 -191.4037 1.2978 -0.0283 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -2725.43456304 Eh
Zero-point correction 0.120001 Eh
Thermal correction to Energy 0.153961 Eh
Thermal correction to Enthalpy 0.154905 Eh
Thermal correction to Gibbs Free Energy 0.050438 Eh
Sum of electronic and zero-point Energies -2725.314562 Eh
Sum of electronic and thermal Energies -2725.280602 Eh
Sum of electronic and thermal Enthalpies -2725.279658 Eh
Sum of electronic and thermal Free Energies -2725.384125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0024 0.4401 0.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1345 -191.1809 -191.4020 -1.2497 -0.0032 -0.0052

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