GENERAL INFO

Title: 000242797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20Br6O2
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: -1155.84620730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0017 -0.0361 0.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0698 -239.9876 -255.9947 -0.0006 4.5268 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1155.84621671 Eh
Zero-point correction 0.365624 Eh
Thermal correction to Energy 0.400546 Eh
Thermal correction to Enthalpy 0.401490 Eh
Thermal correction to Gibbs Free Energy 0.291255 Eh
Sum of electronic and zero-point Energies -1155.480593 Eh
Sum of electronic and thermal Energies -1155.445671 Eh
Sum of electronic and thermal Enthalpies -1155.444727 Eh
Sum of electronic and thermal Free Energies -1155.554962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0017 -0.0362 0.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3391 -239.9873 -255.7255 0.0000 -5.2599 -0.0009

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