GENERAL INFO

Title: 000009736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8137
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: -484.965500963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 0.2485 -1.8238 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1973 -59.4806 -53.2402 10.5357 -5.4231 -0.5180

JOB |

Energies

Energy Value Units
SCF Done: -484.965495864 Eh
Zero-point correction 0.164517 Eh
Thermal correction to Energy 0.175150 Eh
Thermal correction to Enthalpy 0.176094 Eh
Thermal correction to Gibbs Free Energy 0.125722 Eh
Sum of electronic and zero-point Energies -484.800979 Eh
Sum of electronic and thermal Energies -484.790346 Eh
Sum of electronic and thermal Enthalpies -484.789402 Eh
Sum of electronic and thermal Free Energies -484.839773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 0.2666 1.8209 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0524 -59.6050 -53.1602 -10.5228 -5.1904 0.6074

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