GENERAL INFO

Title: 000259909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl4NO
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: -2545.97469392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0950 -1.6571 -3.0918 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2956 -138.8985 -152.8182 14.8552 13.4634 4.5595

JOB |

Energies

Energy Value Units
SCF Done: -2545.97460573 Eh
Zero-point correction 0.199206 Eh
Thermal correction to Energy 0.218753 Eh
Thermal correction to Enthalpy 0.219697 Eh
Thermal correction to Gibbs Free Energy 0.149282 Eh
Sum of electronic and zero-point Energies -2545.775400 Eh
Sum of electronic and thermal Energies -2545.755853 Eh
Sum of electronic and thermal Enthalpies -2545.754908 Eh
Sum of electronic and thermal Free Energies -2545.825323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1781 -1.9259 -2.9275 3.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1437 -135.3229 -154.4172 14.6623 11.6479 3.9961

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