GENERAL INFO

Title: 000053192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1434.71309562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4121 3.3782 0.3554 3.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5118 -84.9934 -88.3754 -16.3161 -0.7323 -0.9459

JOB |

Energies

Energy Value Units
SCF Done: -1434.71311828 Eh
Zero-point correction 0.158801 Eh
Thermal correction to Energy 0.172584 Eh
Thermal correction to Enthalpy 0.173529 Eh
Thermal correction to Gibbs Free Energy 0.113433 Eh
Sum of electronic and zero-point Energies -1434.554317 Eh
Sum of electronic and thermal Energies -1434.540534 Eh
Sum of electronic and thermal Enthalpies -1434.539590 Eh
Sum of electronic and thermal Free Energies -1434.599685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6526 3.2839 -0.1359 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4813 -83.3406 -88.2796 14.6062 -0.0357 1.7472

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