GENERAL INFO

Title: 000226382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl6O4
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: -3675.25153860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9571 4.0412 -1.1927 4.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9678 -176.5225 -197.4407 2.3044 2.2797 4.1655

JOB |

Energies

Energy Value Units
SCF Done: -3675.25142258 Eh
Zero-point correction 0.225024 Eh
Thermal correction to Energy 0.251127 Eh
Thermal correction to Enthalpy 0.252071 Eh
Thermal correction to Gibbs Free Energy 0.162051 Eh
Sum of electronic and zero-point Energies -3675.026398 Eh
Sum of electronic and thermal Energies -3675.000295 Eh
Sum of electronic and thermal Enthalpies -3674.999351 Eh
Sum of electronic and thermal Free Energies -3675.089372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1462 3.5238 1.2839 4.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4615 -175.6844 -197.9655 6.5170 1.6691 -3.7534

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