GENERAL INFO

Title: 000297574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187197
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: -2410.14174263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 3.0306 -1.4592 3.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0396 -201.9656 -215.5854 0.0685 0.0292 -3.9620

JOB |

Energies

Energy Value Units
SCF Done: -2410.14175189 Eh
Zero-point correction 0.190075 Eh
Thermal correction to Energy 0.224422 Eh
Thermal correction to Enthalpy 0.225366 Eh
Thermal correction to Gibbs Free Energy 0.118440 Eh
Sum of electronic and zero-point Energies -2409.951677 Eh
Sum of electronic and thermal Energies -2409.917330 Eh
Sum of electronic and thermal Enthalpies -2409.916386 Eh
Sum of electronic and thermal Free Energies -2410.023312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.2391 -0.9070 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0414 -204.5951 -213.6439 0.0025 0.0390 -6.0332

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