GENERAL INFO

Title: 000276865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O2
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: -1686.27065465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8915 0.7787 1.5257 2.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8633 -135.6238 -137.0427 -0.8711 12.9852 -4.7519

JOB |

Energies

Energy Value Units
SCF Done: -1686.27065157 Eh
Zero-point correction 0.232578 Eh
Thermal correction to Energy 0.251165 Eh
Thermal correction to Enthalpy 0.252109 Eh
Thermal correction to Gibbs Free Energy 0.182613 Eh
Sum of electronic and zero-point Energies -1686.038073 Eh
Sum of electronic and thermal Energies -1686.019487 Eh
Sum of electronic and thermal Enthalpies -1686.018543 Eh
Sum of electronic and thermal Free Energies -1686.088038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7554 -1.8428 -0.1916 2.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6098 -139.6710 -131.5557 -13.6838 -8.1678 2.1481

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