GENERAL INFO

Title: 000297697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188971
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: -1456.77374681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3080 1.5138 1.4289 2.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5744 -96.5698 -98.0666 9.6317 5.1247 7.5913

JOB |

Energies

Energy Value Units
SCF Done: -1456.77372027 Eh
Zero-point correction 0.176751 Eh
Thermal correction to Energy 0.191146 Eh
Thermal correction to Enthalpy 0.192091 Eh
Thermal correction to Gibbs Free Energy 0.133037 Eh
Sum of electronic and zero-point Energies -1456.596969 Eh
Sum of electronic and thermal Energies -1456.582574 Eh
Sum of electronic and thermal Enthalpies -1456.581630 Eh
Sum of electronic and thermal Free Energies -1456.640683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2430 0.0300 2.1210 2.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4130 -104.8743 -90.3361 3.0768 -9.7043 -0.3315

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