GENERAL INFO

Title: 000133944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 N 1 O 3 P 1
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: -2043.11592827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1114 5.5117 1.4298 5.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0396 -145.2420 -133.5304 -2.5319 18.9687 2.9354

JOB |

Energies

Energy Value Units
SCF Done: -2043.11595855 Eh
Zero-point correction 0.225707 Eh
Thermal correction to Energy 0.245779 Eh
Thermal correction to Enthalpy 0.246724 Eh
Thermal correction to Gibbs Free Energy 0.173596 Eh
Sum of electronic and zero-point Energies -2042.890252 Eh
Sum of electronic and thermal Energies -2042.870179 Eh
Sum of electronic and thermal Enthalpies -2042.869235 Eh
Sum of electronic and thermal Free Energies -2042.942363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4568 -5.5448 -0.8892 5.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7100 -142.9846 -135.7727 2.1480 -18.1934 2.0719

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