GENERAL INFO

Title: 000232401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28Br2O6
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: -1407.65045632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9970 -3.0324 -2.6662 7.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4931 -214.8751 -204.6202 11.7902 -16.0420 9.2824

JOB |

Energies

Energy Value Units
SCF Done: -1407.65034371 Eh
Zero-point correction 0.471855 Eh
Thermal correction to Energy 0.504474 Eh
Thermal correction to Enthalpy 0.505418 Eh
Thermal correction to Gibbs Free Energy 0.405896 Eh
Sum of electronic and zero-point Energies -1407.178488 Eh
Sum of electronic and thermal Energies -1407.145870 Eh
Sum of electronic and thermal Enthalpies -1407.144926 Eh
Sum of electronic and thermal Free Energies -1407.244448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7328 -3.7417 2.3244 7.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5072 -223.1277 -205.5644 -12.3811 -19.0763 -11.8137

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