GENERAL INFO

Title: 000089906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 3
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: -547.427954443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7958 0.1984 0.0593 4.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1421 -72.9501 -80.7635 10.7405 -0.5149 -0.5342

JOB |

Energies

Energy Value Units
SCF Done: -547.427968577 Eh
Zero-point correction 0.133380 Eh
Thermal correction to Energy 0.144966 Eh
Thermal correction to Enthalpy 0.145911 Eh
Thermal correction to Gibbs Free Energy 0.093470 Eh
Sum of electronic and zero-point Energies -547.294588 Eh
Sum of electronic and thermal Energies -547.283002 Eh
Sum of electronic and thermal Enthalpies -547.282058 Eh
Sum of electronic and thermal Free Energies -547.334498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5395 -1.5610 -0.0182 4.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3322 -66.3535 -80.7954 8.3867 -0.1089 -0.0236

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