GENERAL INFO

Title: 000285024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2N2O
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: -1682.49254107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6392 2.7835 -2.1926 3.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5647 -128.1280 -135.9663 11.4798 8.2495 11.8753

JOB |

Energies

Energy Value Units
SCF Done: -1682.49254057 Eh
Zero-point correction 0.235806 Eh
Thermal correction to Energy 0.253536 Eh
Thermal correction to Enthalpy 0.254480 Eh
Thermal correction to Gibbs Free Energy 0.188110 Eh
Sum of electronic and zero-point Energies -1682.256735 Eh
Sum of electronic and thermal Energies -1682.239005 Eh
Sum of electronic and thermal Enthalpies -1682.238061 Eh
Sum of electronic and thermal Free Energies -1682.304431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6297 -2.1467 -1.9285 3.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1482 -122.6848 -135.7825 7.4329 -4.6709 -13.6721

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