GENERAL INFO

Title: 000221398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl2O4
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: -1610.67312909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0864 0.8610 1.3782 1.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2722 -109.4772 -114.1789 15.4604 2.6823 -2.2887

JOB |

Energies

Energy Value Units
SCF Done: -1610.67301997 Eh
Zero-point correction 0.249976 Eh
Thermal correction to Energy 0.268551 Eh
Thermal correction to Enthalpy 0.269495 Eh
Thermal correction to Gibbs Free Energy 0.199714 Eh
Sum of electronic and zero-point Energies -1610.423044 Eh
Sum of electronic and thermal Energies -1610.404469 Eh
Sum of electronic and thermal Enthalpies -1610.403525 Eh
Sum of electronic and thermal Free Energies -1610.473306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0174 0.0509 -1.6670 1.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6256 -106.2376 -115.8970 -11.7536 10.6919 -3.2028

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