GENERAL INFO

Title: 000262330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H16Br2O3
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: -1213.14469596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -1.0462 0.0108 1.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0610 -176.1173 -195.2474 -0.1380 -0.6600 -0.1498

JOB |

Energies

Energy Value Units
SCF Done: -1213.14469338 Eh
Zero-point correction 0.333485 Eh
Thermal correction to Energy 0.359377 Eh
Thermal correction to Enthalpy 0.360321 Eh
Thermal correction to Gibbs Free Energy 0.271452 Eh
Sum of electronic and zero-point Energies -1212.811208 Eh
Sum of electronic and thermal Energies -1212.785317 Eh
Sum of electronic and thermal Enthalpies -1212.784373 Eh
Sum of electronic and thermal Free Energies -1212.873242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 1.0463 0.0003 1.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9681 -175.5837 -195.3427 -0.0294 1.9262 0.0583

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