GENERAL INFO

Title: 000296909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrO3
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: -548.636628081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9013 0.5738 1.3089 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3763 -81.1979 -77.7774 -5.0677 10.8474 1.9221

JOB |

Energies

Energy Value Units
SCF Done: -548.636649603 Eh
Zero-point correction 0.158223 Eh
Thermal correction to Energy 0.169140 Eh
Thermal correction to Enthalpy 0.170085 Eh
Thermal correction to Gibbs Free Energy 0.119155 Eh
Sum of electronic and zero-point Energies -548.478426 Eh
Sum of electronic and thermal Energies -548.467509 Eh
Sum of electronic and thermal Enthalpies -548.466565 Eh
Sum of electronic and thermal Free Energies -548.517494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0516 -0.1973 1.0523 3.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3359 -79.8850 -81.3096 -2.9779 9.4462 7.6744

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