GENERAL INFO

Title: 000271396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172088
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: -1742.76406842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3495 0.4222 0.1927 4.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3004 -133.3662 -135.9989 9.6068 17.1961 -2.0915

JOB |

Energies

Energy Value Units
SCF Done: -1742.76407458 Eh
Zero-point correction 0.271734 Eh
Thermal correction to Energy 0.292092 Eh
Thermal correction to Enthalpy 0.293036 Eh
Thermal correction to Gibbs Free Energy 0.219664 Eh
Sum of electronic and zero-point Energies -1742.492341 Eh
Sum of electronic and thermal Energies -1742.471983 Eh
Sum of electronic and thermal Enthalpies -1742.471039 Eh
Sum of electronic and thermal Free Energies -1742.544411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2479 0.9880 -0.3377 4.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4002 -130.0639 -137.1342 5.4139 -18.2996 -2.2319

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