GENERAL INFO

Title: 000223518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131749
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: -1878.98677575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9243 3.0018 0.1752 3.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3372 -156.8527 -152.8414 -13.6102 -1.6364 2.5786

JOB |

Energies

Energy Value Units
SCF Done: -1878.98679345 Eh
Zero-point correction 0.306449 Eh
Thermal correction to Energy 0.329004 Eh
Thermal correction to Enthalpy 0.329948 Eh
Thermal correction to Gibbs Free Energy 0.249873 Eh
Sum of electronic and zero-point Energies -1878.680344 Eh
Sum of electronic and thermal Energies -1878.657790 Eh
Sum of electronic and thermal Enthalpies -1878.656846 Eh
Sum of electronic and thermal Free Energies -1878.736921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0016 2.8023 -1.0188 3.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9957 -155.8332 -152.2504 11.8651 -6.1329 -1.0514

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