GENERAL INFO

Title: 000228949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl8O4
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: -4481.04227520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1729 -1.4844 1.1270 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3637 -200.6704 -210.2492 16.7166 -4.9112 -9.1782

JOB |

Energies

Energy Value Units
SCF Done: -4481.04223697 Eh
Zero-point correction 0.211738 Eh
Thermal correction to Energy 0.238256 Eh
Thermal correction to Enthalpy 0.239200 Eh
Thermal correction to Gibbs Free Energy 0.150868 Eh
Sum of electronic and zero-point Energies -4480.830499 Eh
Sum of electronic and thermal Energies -4480.803981 Eh
Sum of electronic and thermal Enthalpies -4480.803037 Eh
Sum of electronic and thermal Free Energies -4480.891369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 3.4442 -1.2889 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0488 -186.0837 -206.7027 10.2109 -7.0330 -11.2703

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