GENERAL INFO

Title: 000297566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H2F12O6
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: -2410.14210255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2302 1.5719 0.2124 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7233 -210.3752 -221.8990 8.7085 14.2444 -3.1105

JOB |

Energies

Energy Value Units
SCF Done: -2410.14209574 Eh
Zero-point correction 0.190145 Eh
Thermal correction to Energy 0.224453 Eh
Thermal correction to Enthalpy 0.225397 Eh
Thermal correction to Gibbs Free Energy 0.119389 Eh
Sum of electronic and zero-point Energies -2409.951951 Eh
Sum of electronic and thermal Energies -2409.917643 Eh
Sum of electronic and thermal Enthalpies -2409.916699 Eh
Sum of electronic and thermal Free Energies -2410.022707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2152 1.5460 -0.4027 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4774 -214.7502 -218.1013 13.4222 9.6992 -6.1841

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