GENERAL INFO

Title: 000169603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 O 2
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: -1456.72954051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2608 -0.6244 0.0033 3.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2806 -107.7673 -94.5568 -8.5015 0.0010 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1456.72952090 Eh
Zero-point correction 0.174408 Eh
Thermal correction to Energy 0.188826 Eh
Thermal correction to Enthalpy 0.189770 Eh
Thermal correction to Gibbs Free Energy 0.132918 Eh
Sum of electronic and zero-point Energies -1456.555112 Eh
Sum of electronic and thermal Energies -1456.540695 Eh
Sum of electronic and thermal Enthalpies -1456.539750 Eh
Sum of electronic and thermal Free Energies -1456.596603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3078 0.2772 -0.0003 3.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0324 -109.3288 -94.5571 -7.6014 -0.0016 -0.0020

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