GENERAL INFO

Title: 000292084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O2
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: -1679.01660977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8177 -5.2263 2.7788 6.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2184 -122.8144 -126.7561 15.5871 -2.1738 0.9606

JOB |

Energies

Energy Value Units
SCF Done: -1679.01661099 Eh
Zero-point correction 0.180686 Eh
Thermal correction to Energy 0.197237 Eh
Thermal correction to Enthalpy 0.198181 Eh
Thermal correction to Gibbs Free Energy 0.133361 Eh
Sum of electronic and zero-point Energies -1678.835925 Eh
Sum of electronic and thermal Energies -1678.819374 Eh
Sum of electronic and thermal Enthalpies -1678.818430 Eh
Sum of electronic and thermal Free Energies -1678.883250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5090 5.2214 2.9672 6.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9246 -126.8862 -124.0115 -12.3559 -13.4144 0.5151

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