GENERAL INFO

Title: 000252787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158905
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: -1701.17919206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6491 4.4582 0.0049 4.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5984 -139.1962 -130.7566 -16.9324 -0.0170 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1701.17918684 Eh
Zero-point correction 0.200269 Eh
Thermal correction to Energy 0.216780 Eh
Thermal correction to Enthalpy 0.217724 Eh
Thermal correction to Gibbs Free Energy 0.154886 Eh
Sum of electronic and zero-point Energies -1700.978918 Eh
Sum of electronic and thermal Energies -1700.962407 Eh
Sum of electronic and thermal Enthalpies -1700.961463 Eh
Sum of electronic and thermal Free Energies -1701.024300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6186 4.4693 -0.0002 4.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5542 -141.4825 -130.7566 -17.0723 0.0008 0.0005

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