GENERAL INFO

Title: 000237777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17FO6
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: -1017.43885246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6291 -2.5545 0.1226 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9323 -95.6043 -112.6249 -2.8987 -0.0751 -17.4019

JOB |

Energies

Energy Value Units
SCF Done: -1017.43882296 Eh
Zero-point correction 0.278162 Eh
Thermal correction to Energy 0.300435 Eh
Thermal correction to Enthalpy 0.301379 Eh
Thermal correction to Gibbs Free Energy 0.221637 Eh
Sum of electronic and zero-point Energies -1017.160661 Eh
Sum of electronic and thermal Energies -1017.138388 Eh
Sum of electronic and thermal Enthalpies -1017.137444 Eh
Sum of electronic and thermal Free Energies -1017.217186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5244 0.2163 0.7171 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6681 -101.3283 -119.6898 -1.0946 -9.7166 4.9602

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