GENERAL INFO

Title: 000227711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Cl4O4
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: -2531.74834941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7231 3.1403 -0.3357 3.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7304 -161.9261 -144.2034 8.9123 -1.1949 1.8391

JOB |

Energies

Energy Value Units
SCF Done: -2531.74837933 Eh
Zero-point correction 0.278580 Eh
Thermal correction to Energy 0.300912 Eh
Thermal correction to Enthalpy 0.301856 Eh
Thermal correction to Gibbs Free Energy 0.220410 Eh
Sum of electronic and zero-point Energies -2531.469799 Eh
Sum of electronic and thermal Energies -2531.447468 Eh
Sum of electronic and thermal Enthalpies -2531.446524 Eh
Sum of electronic and thermal Free Energies -2531.527969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9410 -0.0180 -1.3581 3.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9163 -143.3981 -127.9312 -2.4031 2.4128 -3.5696

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