GENERAL INFO

Title: 000189844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 2 O 4 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: -1711.81473833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7471 -1.9258 -1.7883 3.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1143 -132.7917 -129.6299 21.4904 4.5663 6.6810

JOB |

Energies

Energy Value Units
SCF Done: -1711.81473306 Eh
Zero-point correction 0.210353 Eh
Thermal correction to Energy 0.230007 Eh
Thermal correction to Enthalpy 0.230952 Eh
Thermal correction to Gibbs Free Energy 0.161079 Eh
Sum of electronic and zero-point Energies -1711.604380 Eh
Sum of electronic and thermal Energies -1711.584726 Eh
Sum of electronic and thermal Enthalpies -1711.583781 Eh
Sum of electronic and thermal Free Energies -1711.653654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9189 -2.3124 0.7653 3.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2010 -123.4606 -135.3294 -20.1669 -6.4589 -4.0280

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