GENERAL INFO

Title: 000043268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 N 2 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: -1530.22475738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4717 4.0667 0.7733 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2366 -114.5651 -109.7799 -3.5153 -2.8316 0.2700

JOB |

Energies

Energy Value Units
SCF Done: -1530.22475338 Eh
Zero-point correction 0.211060 Eh
Thermal correction to Energy 0.227667 Eh
Thermal correction to Enthalpy 0.228612 Eh
Thermal correction to Gibbs Free Energy 0.162871 Eh
Sum of electronic and zero-point Energies -1530.013693 Eh
Sum of electronic and thermal Energies -1529.997086 Eh
Sum of electronic and thermal Enthalpies -1529.996142 Eh
Sum of electronic and thermal Free Energies -1530.061883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4792 4.0361 -0.9070 4.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4124 -115.5268 -109.8152 4.6381 -4.5422 0.6409

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