GENERAL INFO

Title: 000001490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/859
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: -1571.15408719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4955 4.0521 -0.3690 5.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2162 -110.6032 -107.9036 -7.5228 0.2982 -0.2799

JOB |

Energies

Energy Value Units
SCF Done: -1571.15411076 Eh
Zero-point correction 0.207829 Eh
Thermal correction to Energy 0.224994 Eh
Thermal correction to Enthalpy 0.225938 Eh
Thermal correction to Gibbs Free Energy 0.158670 Eh
Sum of electronic and zero-point Energies -1570.946282 Eh
Sum of electronic and thermal Energies -1570.929117 Eh
Sum of electronic and thermal Enthalpies -1570.928173 Eh
Sum of electronic and thermal Free Energies -1570.995441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5677 -4.0057 -0.0295 5.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8934 -109.7629 -107.9391 9.5970 0.3302 -0.3098

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