GENERAL INFO

Title: 000254009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O4
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: -1829.23923121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2643 4.0979 3.8812 6.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8351 -141.4568 -136.9807 -7.3344 6.2192 1.0212

JOB |

Energies

Energy Value Units
SCF Done: -1829.23924572 Eh
Zero-point correction 0.188879 Eh
Thermal correction to Energy 0.207280 Eh
Thermal correction to Enthalpy 0.208224 Eh
Thermal correction to Gibbs Free Energy 0.138460 Eh
Sum of electronic and zero-point Energies -1829.050367 Eh
Sum of electronic and thermal Energies -1829.031965 Eh
Sum of electronic and thermal Enthalpies -1829.031021 Eh
Sum of electronic and thermal Free Energies -1829.100785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4826 -2.6130 -4.8531 6.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6339 -143.6265 -136.8473 9.9275 -3.5942 -0.8368

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