GENERAL INFO

Title: 000055982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 10 Cl 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: -4599.11670774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2026 -0.0001 0.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8650 -244.4413 -245.0564 0.0060 -8.6034 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4599.11671644 Eh
Zero-point correction 0.258397 Eh
Thermal correction to Energy 0.288170 Eh
Thermal correction to Enthalpy 0.289114 Eh
Thermal correction to Gibbs Free Energy 0.191317 Eh
Sum of electronic and zero-point Energies -4598.858319 Eh
Sum of electronic and thermal Energies -4598.828546 Eh
Sum of electronic and thermal Enthalpies -4598.827602 Eh
Sum of electronic and thermal Free Energies -4598.925399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2026 0.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1370 -244.7837 -244.4401 9.1541 -0.0008 -0.0004

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