GENERAL INFO

Title: 000238765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17FO7
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: -1092.58025230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5567 1.2718 -0.3762 2.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6340 -106.6195 -129.5893 -2.8564 2.1741 -13.2839

JOB |

Energies

Energy Value Units
SCF Done: -1092.58024910 Eh
Zero-point correction 0.279808 Eh
Thermal correction to Energy 0.303783 Eh
Thermal correction to Enthalpy 0.304727 Eh
Thermal correction to Gibbs Free Energy 0.224305 Eh
Sum of electronic and zero-point Energies -1092.300441 Eh
Sum of electronic and thermal Energies -1092.276466 Eh
Sum of electronic and thermal Enthalpies -1092.275522 Eh
Sum of electronic and thermal Free Energies -1092.355944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9967 -0.2562 -0.3602 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3981 -102.1005 -124.5693 -7.8116 -7.2407 -15.7203

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