GENERAL INFO

Title: 000230079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11FO3
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: -560.095998385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3783 -0.8979 0.3569 3.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5553 -56.7690 -67.1959 10.9068 -10.4155 2.9798

JOB |

Energies

Energy Value Units
SCF Done: -560.095962082 Eh
Zero-point correction 0.168167 Eh
Thermal correction to Energy 0.179857 Eh
Thermal correction to Enthalpy 0.180801 Eh
Thermal correction to Gibbs Free Energy 0.128645 Eh
Sum of electronic and zero-point Energies -559.927795 Eh
Sum of electronic and thermal Energies -559.916106 Eh
Sum of electronic and thermal Enthalpies -559.915161 Eh
Sum of electronic and thermal Free Energies -559.967317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4006 0.5243 0.7121 3.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0548 -65.0198 -57.4462 -15.2096 -4.6443 2.7924

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