GENERAL INFO

Title: 000024369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16738
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: -1530.22911935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2862 -1.7906 -2.7362 4.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0770 -106.8671 -115.7380 3.6191 -7.1272 -6.6001

JOB |

Energies

Energy Value Units
SCF Done: -1530.22907923 Eh
Zero-point correction 0.210781 Eh
Thermal correction to Energy 0.226968 Eh
Thermal correction to Enthalpy 0.227912 Eh
Thermal correction to Gibbs Free Energy 0.162167 Eh
Sum of electronic and zero-point Energies -1530.018298 Eh
Sum of electronic and thermal Energies -1530.002112 Eh
Sum of electronic and thermal Enthalpies -1530.001167 Eh
Sum of electronic and thermal Free Energies -1530.066913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8996 -3.6173 0.0023 4.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9326 -120.2628 -103.7599 -1.4382 -6.5308 -1.4901

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