GENERAL INFO

Title: 000222370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O2
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: -1456.77923888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0407 0.2141 -1.6721 1.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1799 -101.4591 -97.8152 4.1934 -11.0214 2.9537

JOB |

Energies

Energy Value Units
SCF Done: -1456.77923724 Eh
Zero-point correction 0.176717 Eh
Thermal correction to Energy 0.190817 Eh
Thermal correction to Enthalpy 0.191761 Eh
Thermal correction to Gibbs Free Energy 0.132557 Eh
Sum of electronic and zero-point Energies -1456.602520 Eh
Sum of electronic and thermal Energies -1456.588420 Eh
Sum of electronic and thermal Enthalpies -1456.587476 Eh
Sum of electronic and thermal Free Energies -1456.646680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1669 0.8755 -1.3410 1.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4737 -97.3510 -99.6492 -3.7290 12.6837 -2.7573

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