GENERAL INFO

Title: 000184149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 11 Cl 7
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: -4139.71349827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5567 3.6453 -0.8999 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3502 -225.0843 -217.6468 8.2435 -3.8050 2.6205

JOB |

Energies

Energy Value Units
SCF Done: -4139.71354525 Eh
Zero-point correction 0.268480 Eh
Thermal correction to Energy 0.296785 Eh
Thermal correction to Enthalpy 0.297729 Eh
Thermal correction to Gibbs Free Energy 0.205659 Eh
Sum of electronic and zero-point Energies -4139.445065 Eh
Sum of electronic and thermal Energies -4139.416760 Eh
Sum of electronic and thermal Enthalpies -4139.415816 Eh
Sum of electronic and thermal Free Energies -4139.507887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1577 -3.9771 -0.3953 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6939 -220.1669 -217.7858 10.3928 4.5098 -1.8981

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