GENERAL INFO

Title: 000071485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 3 O 8
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: -2449.05416390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5905 2.9527 1.3637 3.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5787 -170.3182 -157.3205 -2.9105 10.4421 0.9149

JOB |

Energies

Energy Value Units
SCF Done: -2449.05411733 Eh
Zero-point correction 0.315215 Eh
Thermal correction to Energy 0.340744 Eh
Thermal correction to Enthalpy 0.341688 Eh
Thermal correction to Gibbs Free Energy 0.257025 Eh
Sum of electronic and zero-point Energies -2448.738902 Eh
Sum of electronic and thermal Energies -2448.713373 Eh
Sum of electronic and thermal Enthalpies -2448.712429 Eh
Sum of electronic and thermal Free Energies -2448.797092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8100 -2.5872 1.8905 3.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0271 -160.0722 -166.3954 -6.3935 -9.5407 4.5470

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