GENERAL INFO

Title: 000234291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136040
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: -1456.77891496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9436 -1.5647 -1.5263 2.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3632 -90.0139 -100.0927 2.3951 1.8420 3.3037

JOB |

Energies

Energy Value Units
SCF Done: -1456.77891179 Eh
Zero-point correction 0.176247 Eh
Thermal correction to Energy 0.190581 Eh
Thermal correction to Enthalpy 0.191526 Eh
Thermal correction to Gibbs Free Energy 0.132026 Eh
Sum of electronic and zero-point Energies -1456.602665 Eh
Sum of electronic and thermal Energies -1456.588330 Eh
Sum of electronic and thermal Enthalpies -1456.587386 Eh
Sum of electronic and thermal Free Energies -1456.646886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1351 -1.3346 -1.4881 2.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7221 -89.1195 -100.0270 1.9382 1.9982 3.9873

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