GENERAL INFO

Title: 000252782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO2
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: -1701.17361319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2209 5.7653 -0.0010 5.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4015 -120.4518 -130.6839 1.3488 -0.0017 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1701.17359271 Eh
Zero-point correction 0.199936 Eh
Thermal correction to Energy 0.216642 Eh
Thermal correction to Enthalpy 0.217587 Eh
Thermal correction to Gibbs Free Energy 0.153725 Eh
Sum of electronic and zero-point Energies -1700.973657 Eh
Sum of electronic and thermal Energies -1700.956950 Eh
Sum of electronic and thermal Enthalpies -1700.956006 Eh
Sum of electronic and thermal Free Energies -1701.019868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2534 5.4461 0.0013 5.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9534 -121.4993 -130.6833 -7.2617 0.0050 0.0046

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