GENERAL INFO

Title: 000292794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO
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: -1628.41143673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2261 1.5380 -0.9025 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7344 -122.6122 -124.4751 1.8106 -2.3865 -5.9081

JOB |

Energies

Energy Value Units
SCF Done: -1628.41145703 Eh
Zero-point correction 0.239675 Eh
Thermal correction to Energy 0.257827 Eh
Thermal correction to Enthalpy 0.258771 Eh
Thermal correction to Gibbs Free Energy 0.190089 Eh
Sum of electronic and zero-point Energies -1628.171782 Eh
Sum of electronic and thermal Energies -1628.153630 Eh
Sum of electronic and thermal Enthalpies -1628.152686 Eh
Sum of electronic and thermal Free Energies -1628.221368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1808 1.7558 0.3398 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6258 -118.1494 -129.6916 3.6558 0.0983 -0.1478

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