GENERAL INFO

Title: 000232008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl2O
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: -1764.55891214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.6748 -0.1945 3.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3238 -132.9716 -153.8730 -0.0017 0.0004 1.0675

JOB |

Energies

Energy Value Units
SCF Done: -1764.55891661 Eh
Zero-point correction 0.276368 Eh
Thermal correction to Energy 0.295594 Eh
Thermal correction to Enthalpy 0.296538 Eh
Thermal correction to Gibbs Free Energy 0.226026 Eh
Sum of electronic and zero-point Energies -1764.282549 Eh
Sum of electronic and thermal Energies -1764.263322 Eh
Sum of electronic and thermal Enthalpies -1764.262378 Eh
Sum of electronic and thermal Free Energies -1764.332890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6797 0.0015 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3230 -130.9878 -153.9274 0.0000 -0.0002 0.0979

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