GENERAL INFO

Title: 000072782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 3 O 2
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: -1464.21842629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5181 2.8651 0.0003 4.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8319 -83.8655 -91.3072 -3.5763 0.0011 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1464.21849166 Eh
Zero-point correction 0.087705 Eh
Thermal correction to Energy 0.098891 Eh
Thermal correction to Enthalpy 0.099835 Eh
Thermal correction to Gibbs Free Energy 0.048964 Eh
Sum of electronic and zero-point Energies -1464.130786 Eh
Sum of electronic and thermal Energies -1464.119601 Eh
Sum of electronic and thermal Enthalpies -1464.118657 Eh
Sum of electronic and thermal Free Energies -1464.169528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6916 -3.6525 -0.0003 4.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8927 -85.3790 -91.3081 -2.8249 -0.0021 0.0018

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