GENERAL INFO

Title: 000017693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1435.69796138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8277 2.7790 0.7163 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3458 -90.4569 -97.2787 -10.4362 -3.9586 1.7071

JOB |

Energies

Energy Value Units
SCF Done: -1435.69800851 Eh
Zero-point correction 0.167396 Eh
Thermal correction to Energy 0.180550 Eh
Thermal correction to Enthalpy 0.181494 Eh
Thermal correction to Gibbs Free Energy 0.125976 Eh
Sum of electronic and zero-point Energies -1435.530612 Eh
Sum of electronic and thermal Energies -1435.517458 Eh
Sum of electronic and thermal Enthalpies -1435.516514 Eh
Sum of electronic and thermal Free Energies -1435.572033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7849 2.9262 0.0090 4.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1150 -90.2488 -97.5718 -12.4739 -0.0299 -0.0304

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