GENERAL INFO

Title: 000110958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 10 O 3
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: -1451.29707725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 0.4465 0.1355 0.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9320 -110.5820 -107.3290 0.6452 1.1355 -1.1578

JOB |

Energies

Energy Value Units
SCF Done: -1451.29706058 Eh
Zero-point correction 0.069638 Eh
Thermal correction to Energy 0.087165 Eh
Thermal correction to Enthalpy 0.088109 Eh
Thermal correction to Gibbs Free Energy 0.022271 Eh
Sum of electronic and zero-point Energies -1451.227422 Eh
Sum of electronic and thermal Energies -1451.209896 Eh
Sum of electronic and thermal Enthalpies -1451.208952 Eh
Sum of electronic and thermal Free Energies -1451.274790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3231 0.4551 -0.1245 0.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9201 -110.6803 -107.2768 -0.6586 1.1068 1.1032

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