GENERAL INFO

Title: 000191842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 Cl 2 O 6
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: -2218.77887274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.5085 -0.0052 5.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7594 -174.9567 -189.1674 -0.0094 -0.6957 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -2218.77887430 Eh
Zero-point correction 0.349584 Eh
Thermal correction to Energy 0.377665 Eh
Thermal correction to Enthalpy 0.378609 Eh
Thermal correction to Gibbs Free Energy 0.287810 Eh
Sum of electronic and zero-point Energies -2218.429290 Eh
Sum of electronic and thermal Energies -2218.401209 Eh
Sum of electronic and thermal Enthalpies -2218.400265 Eh
Sum of electronic and thermal Free Energies -2218.491065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0282 5.5083 0.0008 5.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8589 -172.4090 -189.0670 0.0796 -0.9025 0.0098

Report data Creative Commons License
This HTML file Creative Commons License