GENERAL INFO

Title: 000234116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138236
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: -1742.78905699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2242 3.5482 -1.1285 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5166 -135.9568 -136.7474 1.4866 -0.4472 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -1742.78905679 Eh
Zero-point correction 0.273645 Eh
Thermal correction to Energy 0.293497 Eh
Thermal correction to Enthalpy 0.294441 Eh
Thermal correction to Gibbs Free Energy 0.221143 Eh
Sum of electronic and zero-point Energies -1742.515412 Eh
Sum of electronic and thermal Energies -1742.495560 Eh
Sum of electronic and thermal Enthalpies -1742.494616 Eh
Sum of electronic and thermal Free Energies -1742.567914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9939 -3.2476 -1.9553 3.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9332 -132.8735 -137.3845 2.1667 0.9261 0.5002

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