GENERAL INFO

Title: 000159780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 O 3
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: -1571.16039432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9684 4.0045 0.6970 5.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0039 -111.3413 -109.7011 -6.7704 6.2604 -4.8020

JOB |

Energies

Energy Value Units
SCF Done: -1571.16040594 Eh
Zero-point correction 0.207936 Eh
Thermal correction to Energy 0.225021 Eh
Thermal correction to Enthalpy 0.225965 Eh
Thermal correction to Gibbs Free Energy 0.158682 Eh
Sum of electronic and zero-point Energies -1570.952469 Eh
Sum of electronic and thermal Energies -1570.935385 Eh
Sum of electronic and thermal Enthalpies -1570.934441 Eh
Sum of electronic and thermal Free Energies -1571.001724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0725 -3.9253 0.5289 5.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2793 -110.7054 -109.2858 -8.3129 -5.8279 3.6734

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