GENERAL INFO

Title: 000282551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O
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: -1342.32384179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2256 -4.9528 -0.0011 4.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1272 -85.8589 -84.9756 -10.1619 -0.0037 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1342.32385848 Eh
Zero-point correction 0.142459 Eh
Thermal correction to Energy 0.153881 Eh
Thermal correction to Enthalpy 0.154825 Eh
Thermal correction to Gibbs Free Energy 0.103229 Eh
Sum of electronic and zero-point Energies -1342.181399 Eh
Sum of electronic and thermal Energies -1342.169977 Eh
Sum of electronic and thermal Enthalpies -1342.169033 Eh
Sum of electronic and thermal Free Energies -1342.220630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0905 4.9570 0.0011 4.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6845 -85.6970 -84.9761 13.3903 0.0043 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License