GENERAL INFO

Title: 000227084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl6O2
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: -3486.92669570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 0.0032 1.1340 1.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7374 -176.7964 -162.7542 -12.8480 -0.1443 -0.0436

JOB |

Energies

Energy Value Units
SCF Done: -3486.92672354 Eh
Zero-point correction 0.211200 Eh
Thermal correction to Energy 0.234355 Eh
Thermal correction to Enthalpy 0.235299 Eh
Thermal correction to Gibbs Free Energy 0.158017 Eh
Sum of electronic and zero-point Energies -3486.715524 Eh
Sum of electronic and thermal Energies -3486.692369 Eh
Sum of electronic and thermal Enthalpies -3486.691425 Eh
Sum of electronic and thermal Free Energies -3486.768706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0025 1.1340 1.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4014 -176.1323 -162.3458 -12.4916 -0.0208 -0.0257

Report data Creative Commons License
This HTML file Creative Commons License