GENERAL INFO

Title: 000017862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1474.98462544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1457 -2.9968 0.1407 5.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7825 -100.8032 -102.6067 -11.8011 -0.4430 1.3746

JOB |

Energies

Energy Value Units
SCF Done: -1474.98463226 Eh
Zero-point correction 0.196497 Eh
Thermal correction to Energy 0.210518 Eh
Thermal correction to Enthalpy 0.211463 Eh
Thermal correction to Gibbs Free Energy 0.154537 Eh
Sum of electronic and zero-point Energies -1474.788135 Eh
Sum of electronic and thermal Energies -1474.774114 Eh
Sum of electronic and thermal Enthalpies -1474.773170 Eh
Sum of electronic and thermal Free Energies -1474.830096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0828 3.0798 0.1762 5.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0653 -100.7914 -102.6704 -12.8748 -0.0959 -1.4190

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