GENERAL INFO

Title: 000237900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144109
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: -1456.74343608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0379 1.4664 2.7187 3.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2420 -95.9331 -97.6039 10.3156 -9.7295 4.8378

JOB |

Energies

Energy Value Units
SCF Done: -1456.74339204 Eh
Zero-point correction 0.178360 Eh
Thermal correction to Energy 0.190504 Eh
Thermal correction to Enthalpy 0.191448 Eh
Thermal correction to Gibbs Free Energy 0.138023 Eh
Sum of electronic and zero-point Energies -1456.565032 Eh
Sum of electronic and thermal Energies -1456.552888 Eh
Sum of electronic and thermal Enthalpies -1456.551944 Eh
Sum of electronic and thermal Free Energies -1456.605369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1380 1.4071 2.7464 3.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7051 -91.8267 -96.3903 11.4418 -9.6510 3.3575

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