GENERAL INFO

Title: 000125479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 Cl 2 O 1
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: -1843.01520496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5153 -1.3753 -3.8801 4.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5747 -155.0745 -155.9462 0.6136 2.9783 -5.3614

JOB |

Energies

Energy Value Units
SCF Done: -1843.01529244 Eh
Zero-point correction 0.330683 Eh
Thermal correction to Energy 0.353065 Eh
Thermal correction to Enthalpy 0.354009 Eh
Thermal correction to Gibbs Free Energy 0.277393 Eh
Sum of electronic and zero-point Energies -1842.684609 Eh
Sum of electronic and thermal Energies -1842.662227 Eh
Sum of electronic and thermal Enthalpies -1842.661283 Eh
Sum of electronic and thermal Free Energies -1842.737899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2393 -0.6661 -3.7120 4.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0268 -153.4769 -153.6781 -4.4856 0.5931 -5.4117

Report data Creative Commons License
This HTML file Creative Commons License