GENERAL INFO

Title: 000223575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16Cl2O2
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: -1878.98792398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6899 -1.5914 0.5743 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9722 -154.0510 -160.2746 -1.2705 2.6454 -2.9345

JOB |

Energies

Energy Value Units
SCF Done: -1878.98795030 Eh
Zero-point correction 0.306278 Eh
Thermal correction to Energy 0.328160 Eh
Thermal correction to Enthalpy 0.329104 Eh
Thermal correction to Gibbs Free Energy 0.251348 Eh
Sum of electronic and zero-point Energies -1878.681672 Eh
Sum of electronic and thermal Energies -1878.659791 Eh
Sum of electronic and thermal Enthalpies -1878.658846 Eh
Sum of electronic and thermal Free Energies -1878.736602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8141 1.1393 0.9382 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4762 -156.9219 -157.0162 -0.3121 -2.6454 4.4743

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