GENERAL INFO

Title: 000009758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8116
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: -484.958194767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 0.1057 -1.9936 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7159 -56.7172 -52.8322 15.1256 -3.9563 -0.2906

JOB |

Energies

Energy Value Units
SCF Done: -484.958193697 Eh
Zero-point correction 0.163752 Eh
Thermal correction to Energy 0.174006 Eh
Thermal correction to Enthalpy 0.174950 Eh
Thermal correction to Gibbs Free Energy 0.125866 Eh
Sum of electronic and zero-point Energies -484.794441 Eh
Sum of electronic and thermal Energies -484.784188 Eh
Sum of electronic and thermal Enthalpies -484.783244 Eh
Sum of electronic and thermal Free Energies -484.832327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6942 0.0995 1.9969 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4181 -57.1528 -52.7539 -15.1324 -3.7689 0.3572

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