GENERAL INFO

Title: 000249805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18Cl8
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: -4756.08464137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 1.2994 1.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.3611 -291.9064 -252.6938 -6.1825 0.0005 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -4756.08469523 Eh
Zero-point correction 0.370423 Eh
Thermal correction to Energy 0.404721 Eh
Thermal correction to Enthalpy 0.405665 Eh
Thermal correction to Gibbs Free Energy 0.298082 Eh
Sum of electronic and zero-point Energies -4755.714272 Eh
Sum of electronic and thermal Energies -4755.679974 Eh
Sum of electronic and thermal Enthalpies -4755.679030 Eh
Sum of electronic and thermal Free Energies -4755.786613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -1.2990 1.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2990 -290.9671 -252.2869 6.6666 -0.0002 -0.0052

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