GENERAL INFO

Title: 000094830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61486
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: -1355.05603756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4894 1.3392 0.0008 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4800 -78.2841 -76.1249 -7.1554 0.0015 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1355.05600313 Eh
Zero-point correction 0.080809 Eh
Thermal correction to Energy 0.090552 Eh
Thermal correction to Enthalpy 0.091496 Eh
Thermal correction to Gibbs Free Energy 0.044138 Eh
Sum of electronic and zero-point Energies -1354.975195 Eh
Sum of electronic and thermal Energies -1354.965452 Eh
Sum of electronic and thermal Enthalpies -1354.964507 Eh
Sum of electronic and thermal Free Energies -1355.011865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5580 1.1442 0.0008 3.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0334 -79.1640 -76.1249 -7.4103 0.0010 -0.0007

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