GENERAL INFO

Title: 000059119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1291.16700242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1719 2.3154 -2.5718 5.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6416 -124.7339 -129.0046 -0.2049 3.3272 -3.0666

JOB |

Energies

Energy Value Units
SCF Done: -1291.16706599 Eh
Zero-point correction 0.278892 Eh
Thermal correction to Energy 0.301326 Eh
Thermal correction to Enthalpy 0.302270 Eh
Thermal correction to Gibbs Free Energy 0.226862 Eh
Sum of electronic and zero-point Energies -1290.888174 Eh
Sum of electronic and thermal Energies -1290.865740 Eh
Sum of electronic and thermal Enthalpies -1290.864796 Eh
Sum of electronic and thermal Free Energies -1290.940204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1649 2.7692 -2.0887 5.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5606 -123.3750 -130.4113 -0.3850 3.1079 -1.8378

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