GENERAL INFO

Title: 000276965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl2N2O3
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: -1486.70125734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0618 0.0365 -0.2972 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4454 -89.5059 -87.2785 -0.0814 3.1468 0.0631

JOB |

Energies

Energy Value Units
SCF Done: -1486.70127872 Eh
Zero-point correction 0.123420 Eh
Thermal correction to Energy 0.136632 Eh
Thermal correction to Enthalpy 0.137576 Eh
Thermal correction to Gibbs Free Energy 0.082740 Eh
Sum of electronic and zero-point Energies -1486.577859 Eh
Sum of electronic and thermal Energies -1486.564647 Eh
Sum of electronic and thermal Enthalpies -1486.563703 Eh
Sum of electronic and thermal Free Energies -1486.618539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0750 0.0010 -0.0823 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1099 -89.5044 -86.6536 -0.0015 -2.0207 0.0164

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