GENERAL INFO

Title: 000143433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1418.68777846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8070 -0.4631 -1.1604 3.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9357 -90.8543 -89.6068 -4.8929 -3.2417 4.7270

JOB |

Energies

Energy Value Units
SCF Done: -1418.68774636 Eh
Zero-point correction 0.169809 Eh
Thermal correction to Energy 0.183629 Eh
Thermal correction to Enthalpy 0.184573 Eh
Thermal correction to Gibbs Free Energy 0.127327 Eh
Sum of electronic and zero-point Energies -1418.517938 Eh
Sum of electronic and thermal Energies -1418.504117 Eh
Sum of electronic and thermal Enthalpies -1418.503173 Eh
Sum of electronic and thermal Free Energies -1418.560419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7020 0.1686 1.4542 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2247 -91.7556 -89.7522 3.9209 3.4796 4.6630

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