GENERAL INFO

Title: 000295001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12Cl2F6N2O2
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: -2622.63627985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3040 3.2531 3.3042 4.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2622 -184.2017 -213.8655 0.6026 -5.4294 -1.3265

JOB |

Energies

Energy Value Units
SCF Done: -2622.63628728 Eh
Zero-point correction 0.297588 Eh
Thermal correction to Energy 0.327065 Eh
Thermal correction to Enthalpy 0.328009 Eh
Thermal correction to Gibbs Free Energy 0.231747 Eh
Sum of electronic and zero-point Energies -2622.338699 Eh
Sum of electronic and thermal Energies -2622.309222 Eh
Sum of electronic and thermal Enthalpies -2622.308278 Eh
Sum of electronic and thermal Free Energies -2622.404541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2751 -3.4590 -3.0901 4.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2558 -185.7952 -214.0371 -1.1717 5.4420 -3.9868

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