GENERAL INFO

Title: 000157980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Cl 1 F 5 N 3 O 3
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: -2115.96340435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1708 3.5166 -3.8839 6.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7710 -196.2564 -189.8409 -26.5339 40.5535 2.9906

JOB |

Energies

Energy Value Units
SCF Done: -2115.96340105 Eh
Zero-point correction 0.277646 Eh
Thermal correction to Energy 0.305962 Eh
Thermal correction to Enthalpy 0.306906 Eh
Thermal correction to Gibbs Free Energy 0.212268 Eh
Sum of electronic and zero-point Energies -2115.685756 Eh
Sum of electronic and thermal Energies -2115.657439 Eh
Sum of electronic and thermal Enthalpies -2115.656495 Eh
Sum of electronic and thermal Free Energies -2115.751133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3292 -4.5822 -2.2604 6.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3841 -195.0147 -193.0763 46.4077 15.3726 -3.5878

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