GENERAL INFO

Title: 000038001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 F 6 O 2
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: -1255.50333132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7366 4.5029 -0.2597 5.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5053 -120.3315 -127.9546 3.2068 -0.0948 -0.8968

JOB |

Energies

Energy Value Units
SCF Done: -1255.50329260 Eh
Zero-point correction 0.317399 Eh
Thermal correction to Energy 0.341110 Eh
Thermal correction to Enthalpy 0.342054 Eh
Thermal correction to Gibbs Free Energy 0.261447 Eh
Sum of electronic and zero-point Energies -1255.185894 Eh
Sum of electronic and thermal Energies -1255.162183 Eh
Sum of electronic and thermal Enthalpies -1255.161239 Eh
Sum of electronic and thermal Free Energies -1255.241846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6542 4.5768 -0.0754 5.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4976 -120.3305 -128.0197 3.4598 0.0533 -0.5607

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