GENERAL INFO

Title: 000221825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O3
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: -1754.20804577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2986 -1.1697 0.0116 3.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9283 -135.4955 -130.7366 17.2127 0.6474 0.0361

JOB |

Energies

Energy Value Units
SCF Done: -1754.20806186 Eh
Zero-point correction 0.186876 Eh
Thermal correction to Energy 0.203959 Eh
Thermal correction to Enthalpy 0.204903 Eh
Thermal correction to Gibbs Free Energy 0.138831 Eh
Sum of electronic and zero-point Energies -1754.021186 Eh
Sum of electronic and thermal Energies -1754.004103 Eh
Sum of electronic and thermal Enthalpies -1754.003159 Eh
Sum of electronic and thermal Free Energies -1754.069231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2814 -1.2147 -0.0783 3.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1614 -134.9618 -130.7620 -18.1962 -0.1604 -0.3269

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