GENERAL INFO

Title: 000102863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 18 O 3
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: -2363.50168479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8282 0.0822 0.1513 0.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8243 -170.9677 -169.5053 -0.9837 -1.2961 -0.7088

JOB |

Energies

Energy Value Units
SCF Done: -2363.50166592 Eh
Zero-point correction 0.106691 Eh
Thermal correction to Energy 0.136846 Eh
Thermal correction to Enthalpy 0.137790 Eh
Thermal correction to Gibbs Free Energy 0.039717 Eh
Sum of electronic and zero-point Energies -2363.394975 Eh
Sum of electronic and thermal Energies -2363.364820 Eh
Sum of electronic and thermal Enthalpies -2363.363876 Eh
Sum of electronic and thermal Free Energies -2363.461949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8303 -0.0678 -0.1499 0.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7561 -170.8101 -169.6933 0.8414 1.3663 -0.8490

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