GENERAL INFO

Title: 000223517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131761
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: -1878.98696561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3733 -0.3261 -0.0887 0.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9936 -155.0180 -153.3079 10.0312 -2.5081 -3.3958

JOB |

Energies

Energy Value Units
SCF Done: -1878.98693778 Eh
Zero-point correction 0.306288 Eh
Thermal correction to Energy 0.328017 Eh
Thermal correction to Enthalpy 0.328961 Eh
Thermal correction to Gibbs Free Energy 0.252130 Eh
Sum of electronic and zero-point Energies -1878.680650 Eh
Sum of electronic and thermal Energies -1878.658921 Eh
Sum of electronic and thermal Enthalpies -1878.657977 Eh
Sum of electronic and thermal Free Energies -1878.734808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 0.2529 -0.1892 0.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0826 -151.4225 -155.7765 9.6435 -1.1690 2.6368

Report data Creative Commons License
This HTML file Creative Commons License