GENERAL INFO

Title: 000206063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2NO2
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: -1665.47848329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0725 -2.7735 -0.9873 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0211 -126.1847 -120.9092 4.0767 10.8638 4.5475

JOB |

Energies

Energy Value Units
SCF Done: -1665.47847581 Eh
Zero-point correction 0.236533 Eh
Thermal correction to Energy 0.255771 Eh
Thermal correction to Enthalpy 0.256715 Eh
Thermal correction to Gibbs Free Energy 0.185569 Eh
Sum of electronic and zero-point Energies -1665.241942 Eh
Sum of electronic and thermal Energies -1665.222705 Eh
Sum of electronic and thermal Enthalpies -1665.221761 Eh
Sum of electronic and thermal Free Energies -1665.292907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7393 -3.1523 -0.0373 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6950 -119.2236 -123.6349 7.4895 8.5399 6.6618

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