GENERAL INFO

Title: 000243250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O2
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: -1418.70080199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5650 0.2856 -0.6054 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3328 -90.9107 -88.0343 2.4000 -1.1697 -8.8696

JOB |

Energies

Energy Value Units
SCF Done: -1418.70077083 Eh
Zero-point correction 0.171758 Eh
Thermal correction to Energy 0.184803 Eh
Thermal correction to Enthalpy 0.185747 Eh
Thermal correction to Gibbs Free Energy 0.129833 Eh
Sum of electronic and zero-point Energies -1418.529013 Eh
Sum of electronic and thermal Energies -1418.515968 Eh
Sum of electronic and thermal Enthalpies -1418.515024 Eh
Sum of electronic and thermal Free Energies -1418.570938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5304 -0.1550 0.7292 1.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2349 -91.8046 -87.1585 -2.5099 0.8406 -8.8631

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