GENERAL INFO

Title: 000156016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1534.04992232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4962 0.5040 1.3987 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5415 -107.9792 -109.6678 -12.6568 0.7778 0.0892

JOB |

Energies

Energy Value Units
SCF Done: -1534.04988099 Eh
Zero-point correction 0.209251 Eh
Thermal correction to Energy 0.225174 Eh
Thermal correction to Enthalpy 0.226118 Eh
Thermal correction to Gibbs Free Energy 0.166011 Eh
Sum of electronic and zero-point Energies -1533.840630 Eh
Sum of electronic and thermal Energies -1533.824707 Eh
Sum of electronic and thermal Enthalpies -1533.823763 Eh
Sum of electronic and thermal Free Energies -1533.883870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5676 -0.2897 1.3282 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4239 -105.8201 -109.5550 -13.1909 -0.7493 -0.7838

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