GENERAL INFO

Title: 000280067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl3O2
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: -1916.11255490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5646 0.5103 1.1800 3.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2174 -105.4789 -107.6949 3.2273 8.1047 0.3812

JOB |

Energies

Energy Value Units
SCF Done: -1916.11253711 Eh
Zero-point correction 0.168050 Eh
Thermal correction to Energy 0.182526 Eh
Thermal correction to Enthalpy 0.183470 Eh
Thermal correction to Gibbs Free Energy 0.120941 Eh
Sum of electronic and zero-point Energies -1915.944487 Eh
Sum of electronic and thermal Energies -1915.930011 Eh
Sum of electronic and thermal Enthalpies -1915.929067 Eh
Sum of electronic and thermal Free Energies -1915.991596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4943 0.1208 1.4613 3.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4849 -105.9980 -106.4453 0.0520 9.2586 1.1029

Report data Creative Commons License
This HTML file Creative Commons License