GENERAL INFO

Title: 000223151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16Cl2O
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: -1765.76062259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4537 2.9533 0.2666 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3014 -153.3125 -140.9757 -3.3328 2.1635 -1.9051

JOB |

Energies

Energy Value Units
SCF Done: -1765.76049924 Eh
Zero-point correction 0.297061 Eh
Thermal correction to Energy 0.317582 Eh
Thermal correction to Enthalpy 0.318526 Eh
Thermal correction to Gibbs Free Energy 0.242240 Eh
Sum of electronic and zero-point Energies -1765.463438 Eh
Sum of electronic and thermal Energies -1765.442917 Eh
Sum of electronic and thermal Enthalpies -1765.441973 Eh
Sum of electronic and thermal Free Energies -1765.518259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0530 -2.9613 -0.4739 2.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2597 -150.4350 -141.4397 3.4107 -1.8596 -2.8933

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