GENERAL INFO

Title: 000093921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64817
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: -1571.15701367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3323 -1.8159 2.4750 5.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8954 -108.2922 -110.5184 6.7850 -3.7124 4.6458

JOB |

Energies

Energy Value Units
SCF Done: -1571.15699978 Eh
Zero-point correction 0.207178 Eh
Thermal correction to Energy 0.224267 Eh
Thermal correction to Enthalpy 0.225211 Eh
Thermal correction to Gibbs Free Energy 0.159404 Eh
Sum of electronic and zero-point Energies -1570.949821 Eh
Sum of electronic and thermal Energies -1570.932733 Eh
Sum of electronic and thermal Enthalpies -1570.931789 Eh
Sum of electronic and thermal Free Energies -1570.997595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2683 -2.3409 -2.1191 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2810 -105.6331 -111.6178 -7.8749 -4.1069 -4.5395

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