GENERAL INFO

Title: 000276340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16Cl2O3
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: -1573.51005761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3448 -2.0812 0.8397 2.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6219 -118.1647 -105.6358 8.3513 1.8361 3.1075

JOB |

Energies

Energy Value Units
SCF Done: -1573.50999457 Eh
Zero-point correction 0.255776 Eh
Thermal correction to Energy 0.271901 Eh
Thermal correction to Enthalpy 0.272845 Eh
Thermal correction to Gibbs Free Energy 0.211352 Eh
Sum of electronic and zero-point Energies -1573.254218 Eh
Sum of electronic and thermal Energies -1573.238094 Eh
Sum of electronic and thermal Enthalpies -1573.237150 Eh
Sum of electronic and thermal Free Energies -1573.298643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4529 -1.9110 1.1387 2.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1808 -115.3694 -106.7513 8.8402 0.4312 4.2782

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