GENERAL INFO

Title: 000232134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N2O3
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: -1833.92605790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9447 3.7848 0.1943 4.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4543 -131.9954 -144.1040 3.5139 1.1547 -1.1279

JOB |

Energies

Energy Value Units
SCF Done: -1833.92604939 Eh
Zero-point correction 0.265461 Eh
Thermal correction to Energy 0.286354 Eh
Thermal correction to Enthalpy 0.287298 Eh
Thermal correction to Gibbs Free Energy 0.212070 Eh
Sum of electronic and zero-point Energies -1833.660588 Eh
Sum of electronic and thermal Energies -1833.639695 Eh
Sum of electronic and thermal Enthalpies -1833.638751 Eh
Sum of electronic and thermal Free Energies -1833.713979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3233 -3.5536 -0.3504 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0377 -130.2297 -143.6008 0.3727 -1.3802 1.7756

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