GENERAL INFO

Title: 000007443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 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: -1354.96273233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5930 -1.7781 0.0011 3.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6379 -71.7180 -76.3609 0.5325 0.0051 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1354.96273903 Eh
Zero-point correction 0.080784 Eh
Thermal correction to Energy 0.090304 Eh
Thermal correction to Enthalpy 0.091248 Eh
Thermal correction to Gibbs Free Energy 0.044399 Eh
Sum of electronic and zero-point Energies -1354.881955 Eh
Sum of electronic and thermal Energies -1354.872435 Eh
Sum of electronic and thermal Enthalpies -1354.871491 Eh
Sum of electronic and thermal Free Energies -1354.918340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5169 -1.8844 -0.0011 3.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3658 -71.2810 -76.3613 1.0683 0.0053 -0.0018

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