GENERAL INFO

Title: 000200694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -1401.72263049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -5.0407 0.0329 5.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9832 -142.6277 -140.4632 0.0343 0.7659 0.0352

JOB |

Energies

Energy Value Units
SCF Done: -1401.72259449 Eh
Zero-point correction 0.229535 Eh
Thermal correction to Energy 0.251682 Eh
Thermal correction to Enthalpy 0.252626 Eh
Thermal correction to Gibbs Free Energy 0.175947 Eh
Sum of electronic and zero-point Energies -1401.493060 Eh
Sum of electronic and thermal Energies -1401.470912 Eh
Sum of electronic and thermal Enthalpies -1401.469968 Eh
Sum of electronic and thermal Free Energies -1401.546647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -5.0409 0.0028 5.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2899 -144.2547 -140.1614 -0.0079 3.8920 0.0020

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