GENERAL INFO

Title: 000287427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O
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: -1343.54694324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4179 2.0468 2.5716 4.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2705 -89.8951 -86.5423 3.8866 -3.2983 -0.0539

JOB |

Energies

Energy Value Units
SCF Done: -1343.54692820 Eh
Zero-point correction 0.165185 Eh
Thermal correction to Energy 0.177801 Eh
Thermal correction to Enthalpy 0.178745 Eh
Thermal correction to Gibbs Free Energy 0.125737 Eh
Sum of electronic and zero-point Energies -1343.381743 Eh
Sum of electronic and thermal Energies -1343.369128 Eh
Sum of electronic and thermal Enthalpies -1343.368184 Eh
Sum of electronic and thermal Free Energies -1343.421191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3607 -0.2530 -3.3362 4.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1698 -87.2736 -87.8347 -5.5127 -2.0846 -2.1654

Report data Creative Commons License
This HTML file Creative Commons License