GENERAL INFO

Title: 000045062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 F 1 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: -484.959543452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2584 0.0200 -1.7769 2.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4868 -61.1315 -52.3085 -6.7498 -5.7554 0.1106

JOB |

Energies

Energy Value Units
SCF Done: -484.959542281 Eh
Zero-point correction 0.163950 Eh
Thermal correction to Energy 0.173964 Eh
Thermal correction to Enthalpy 0.174908 Eh
Thermal correction to Gibbs Free Energy 0.127308 Eh
Sum of electronic and zero-point Energies -484.795592 Eh
Sum of electronic and thermal Energies -484.785579 Eh
Sum of electronic and thermal Enthalpies -484.784635 Eh
Sum of electronic and thermal Free Energies -484.832234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2571 -0.0010 1.7779 2.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4001 -61.1847 -52.3165 6.6847 5.6822 0.2207

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