GENERAL INFO

Title: 000262301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11BrO3
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: -892.307307479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4592 2.8796 1.1136 4.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6514 -122.0819 -135.8887 12.3150 4.3583 -0.4338

JOB |

Energies

Energy Value Units
SCF Done: -892.307322560 Eh
Zero-point correction 0.230124 Eh
Thermal correction to Energy 0.247854 Eh
Thermal correction to Enthalpy 0.248798 Eh
Thermal correction to Gibbs Free Energy 0.180368 Eh
Sum of electronic and zero-point Energies -892.077199 Eh
Sum of electronic and thermal Energies -892.059469 Eh
Sum of electronic and thermal Enthalpies -892.058524 Eh
Sum of electronic and thermal Free Energies -892.126954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3799 3.1272 0.5420 4.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1762 -121.6957 -134.9432 17.1637 3.0554 -2.5728

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