GENERAL INFO

Title: 000056246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1606.37809674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3281 0.6250 1.3046 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7290 -101.0886 -119.6073 -9.5097 -3.8679 5.8397

JOB |

Energies

Energy Value Units
SCF Done: -1606.37808203 Eh
Zero-point correction 0.221995 Eh
Thermal correction to Energy 0.239917 Eh
Thermal correction to Enthalpy 0.240861 Eh
Thermal correction to Gibbs Free Energy 0.175342 Eh
Sum of electronic and zero-point Energies -1606.156087 Eh
Sum of electronic and thermal Energies -1606.138165 Eh
Sum of electronic and thermal Enthalpies -1606.137221 Eh
Sum of electronic and thermal Free Energies -1606.202740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3777 -1.1236 -0.8916 1.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4080 -98.6689 -120.6449 5.7469 -0.0587 -4.1482

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