GENERAL INFO

Title: 000225817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO3
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: -547.393363818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6403 0.5688 0.8408 2.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4146 -82.4438 -79.5000 -4.8946 -3.2538 -3.6684

JOB |

Energies

Energy Value Units
SCF Done: -547.393326426 Eh
Zero-point correction 0.134039 Eh
Thermal correction to Energy 0.144311 Eh
Thermal correction to Enthalpy 0.145256 Eh
Thermal correction to Gibbs Free Energy 0.096797 Eh
Sum of electronic and zero-point Energies -547.259287 Eh
Sum of electronic and thermal Energies -547.249015 Eh
Sum of electronic and thermal Enthalpies -547.248071 Eh
Sum of electronic and thermal Free Energies -547.296530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 -1.1219 -0.8965 2.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8639 -84.0930 -80.0793 1.7872 1.8340 -4.8049

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