GENERAL INFO

Title: 000091327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1649.65895211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8856 -0.8080 2.3901 5.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2319 -124.3189 -123.2790 -2.9843 0.6688 6.1915

JOB |

Energies

Energy Value Units
SCF Done: -1649.65890011 Eh
Zero-point correction 0.262852 Eh
Thermal correction to Energy 0.281950 Eh
Thermal correction to Enthalpy 0.282894 Eh
Thermal correction to Gibbs Free Energy 0.212414 Eh
Sum of electronic and zero-point Energies -1649.396048 Eh
Sum of electronic and thermal Energies -1649.376951 Eh
Sum of electronic and thermal Enthalpies -1649.376006 Eh
Sum of electronic and thermal Free Energies -1649.446486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9893 0.6772 -2.2097 5.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0292 -123.0316 -124.5500 2.4926 -0.9018 6.4655

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