GENERAL INFO

Title: 000245477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152413
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: -1701.17829452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6029 6.0358 0.0081 6.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0126 -137.0261 -130.7489 -1.8133 -0.0045 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1701.17824568 Eh
Zero-point correction 0.200207 Eh
Thermal correction to Energy 0.216737 Eh
Thermal correction to Enthalpy 0.217681 Eh
Thermal correction to Gibbs Free Energy 0.154769 Eh
Sum of electronic and zero-point Energies -1700.978038 Eh
Sum of electronic and thermal Energies -1700.961509 Eh
Sum of electronic and thermal Enthalpies -1700.960565 Eh
Sum of electronic and thermal Free Energies -1701.023476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0100 5.8437 -0.0001 6.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3653 -138.6533 -130.7489 -0.1436 -0.0005 0.0003

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