GENERAL INFO

Title: 000161369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 14 O 6
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: -2113.79601739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3924 0.1360 -0.0154 0.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7164 -153.7200 -153.4426 -0.7100 0.0737 1.4545

JOB |

Energies

Energy Value Units
SCF Done: -2113.79597807 Eh
Zero-point correction 0.095596 Eh
Thermal correction to Energy 0.122099 Eh
Thermal correction to Enthalpy 0.123043 Eh
Thermal correction to Gibbs Free Energy 0.034502 Eh
Sum of electronic and zero-point Energies -2113.700382 Eh
Sum of electronic and thermal Energies -2113.673879 Eh
Sum of electronic and thermal Enthalpies -2113.672935 Eh
Sum of electronic and thermal Free Energies -2113.761477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2777 -0.3082 0.0050 0.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4763 -152.1256 -153.2900 -2.5244 -0.5968 -1.3330

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