GENERAL INFO

Title: 000271399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO2
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: -1742.76836595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5781 -0.1136 1.6470 4.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9871 -136.1559 -139.2259 -8.4696 -4.8560 -4.4803

JOB |

Energies

Energy Value Units
SCF Done: -1742.76836242 Eh
Zero-point correction 0.271689 Eh
Thermal correction to Energy 0.292061 Eh
Thermal correction to Enthalpy 0.293005 Eh
Thermal correction to Gibbs Free Energy 0.219528 Eh
Sum of electronic and zero-point Energies -1742.496673 Eh
Sum of electronic and thermal Energies -1742.476302 Eh
Sum of electronic and thermal Enthalpies -1742.475358 Eh
Sum of electronic and thermal Free Energies -1742.548834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3556 2.1033 -0.5399 4.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6005 -135.9532 -139.3237 -2.2056 10.9552 2.9656

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