GENERAL INFO

Title: 000238522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O
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: -1381.60249833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6969 -1.7383 0.6318 5.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9825 -97.8309 -90.5143 1.7937 -0.7404 0.9545

JOB |

Energies

Energy Value Units
SCF Done: -1381.60253725 Eh
Zero-point correction 0.171051 Eh
Thermal correction to Energy 0.184380 Eh
Thermal correction to Enthalpy 0.185325 Eh
Thermal correction to Gibbs Free Energy 0.130176 Eh
Sum of electronic and zero-point Energies -1381.431486 Eh
Sum of electronic and thermal Energies -1381.418157 Eh
Sum of electronic and thermal Enthalpies -1381.417213 Eh
Sum of electronic and thermal Free Energies -1381.472362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3221 -2.6069 -0.0704 5.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9452 -95.9847 -90.7175 -5.7860 -0.2408 1.7755

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