GENERAL INFO

Title: 000267850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl4N2O3
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: -2750.27652497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9696 2.5706 0.9661 4.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6671 -160.2688 -166.6118 -3.4497 -0.4087 -2.5506

JOB |

Energies

Energy Value Units
SCF Done: -2750.27650823 Eh
Zero-point correction 0.201723 Eh
Thermal correction to Energy 0.223270 Eh
Thermal correction to Enthalpy 0.224214 Eh
Thermal correction to Gibbs Free Energy 0.147599 Eh
Sum of electronic and zero-point Energies -2750.074785 Eh
Sum of electronic and thermal Energies -2750.053239 Eh
Sum of electronic and thermal Enthalpies -2750.052295 Eh
Sum of electronic and thermal Free Energies -2750.128909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0129 2.3264 -1.3681 4.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4295 -159.3218 -167.8843 5.9000 -0.2350 0.9556

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