GENERAL INFO

Title: 000248620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO3
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: -1776.32126877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3019 -9.5965 0.0030 9.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8106 -136.3879 -138.3818 6.6568 -0.0281 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1776.32126909 Eh
Zero-point correction 0.205796 Eh
Thermal correction to Energy 0.222463 Eh
Thermal correction to Enthalpy 0.223407 Eh
Thermal correction to Gibbs Free Energy 0.159601 Eh
Sum of electronic and zero-point Energies -1776.115473 Eh
Sum of electronic and thermal Energies -1776.098806 Eh
Sum of electronic and thermal Enthalpies -1776.097862 Eh
Sum of electronic and thermal Free Energies -1776.161668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3136 -9.5937 -0.0109 9.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0525 -135.8133 -138.3818 1.2242 -0.0250 0.0134

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