GENERAL INFO

Title: 000273172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14Cl2O3
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: -1534.29373979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7131 -0.2895 1.1226 2.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7099 -98.8994 -105.9055 -2.8120 3.1586 -8.6431

JOB |

Energies

Energy Value Units
SCF Done: -1534.29366790 Eh
Zero-point correction 0.225745 Eh
Thermal correction to Energy 0.242057 Eh
Thermal correction to Enthalpy 0.243001 Eh
Thermal correction to Gibbs Free Energy 0.179116 Eh
Sum of electronic and zero-point Energies -1534.067923 Eh
Sum of electronic and thermal Energies -1534.051611 Eh
Sum of electronic and thermal Enthalpies -1534.050666 Eh
Sum of electronic and thermal Free Energies -1534.114552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6206 -0.3502 -1.2379 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2322 -101.0680 -103.0453 0.6379 2.5216 9.4746

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