GENERAL INFO

Title: 000033050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 1
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: -1317.95150278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0737 3.3990 -0.0296 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8402 -70.4447 -77.2437 -1.1537 -0.0654 0.0283

JOB |

Energies

Energy Value Units
SCF Done: -1317.95151611 Eh
Zero-point correction 0.082193 Eh
Thermal correction to Energy 0.091265 Eh
Thermal correction to Enthalpy 0.092209 Eh
Thermal correction to Gibbs Free Energy 0.046553 Eh
Sum of electronic and zero-point Energies -1317.869324 Eh
Sum of electronic and thermal Energies -1317.860251 Eh
Sum of electronic and thermal Enthalpies -1317.859307 Eh
Sum of electronic and thermal Free Energies -1317.904964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8571 3.5221 -0.0017 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0367 -67.6787 -77.2467 0.1703 -0.2070 0.0604

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