GENERAL INFO

Title: 000228251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2O
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: -1763.37509685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.2017 0.1994 3.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2128 -130.3581 -154.6301 0.0007 -0.0024 -1.5192

JOB |

Energies

Energy Value Units
SCF Done: -1763.37509919 Eh
Zero-point correction 0.254083 Eh
Thermal correction to Energy 0.270921 Eh
Thermal correction to Enthalpy 0.271865 Eh
Thermal correction to Gibbs Free Energy 0.208429 Eh
Sum of electronic and zero-point Energies -1763.121016 Eh
Sum of electronic and thermal Energies -1763.104179 Eh
Sum of electronic and thermal Enthalpies -1763.103234 Eh
Sum of electronic and thermal Free Energies -1763.166671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2079 -0.0020 3.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2120 -128.2597 -154.7250 0.0000 0.0025 0.0631

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