GENERAL INFO

Title: 000223577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131709
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: -1878.98638010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2460 0.5295 0.0479 2.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4717 -154.0298 -157.4725 -8.5179 -1.7310 3.7190

JOB |

Energies

Energy Value Units
SCF Done: -1878.98637223 Eh
Zero-point correction 0.306644 Eh
Thermal correction to Energy 0.329174 Eh
Thermal correction to Enthalpy 0.330118 Eh
Thermal correction to Gibbs Free Energy 0.250493 Eh
Sum of electronic and zero-point Energies -1878.679728 Eh
Sum of electronic and thermal Energies -1878.657198 Eh
Sum of electronic and thermal Enthalpies -1878.656254 Eh
Sum of electronic and thermal Free Energies -1878.735879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2127 -0.6144 0.2196 2.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3813 -154.2783 -156.3559 -8.2694 3.3631 -4.6042

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