GENERAL INFO

Title: 000253598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155604
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: -547.424075713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8508 -1.2660 -1.8776 2.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6068 -69.2119 -84.8599 3.0669 1.6843 -2.6989

JOB |

Energies

Energy Value Units
SCF Done: -547.424138768 Eh
Zero-point correction 0.133369 Eh
Thermal correction to Energy 0.144933 Eh
Thermal correction to Enthalpy 0.145877 Eh
Thermal correction to Gibbs Free Energy 0.094462 Eh
Sum of electronic and zero-point Energies -547.290770 Eh
Sum of electronic and thermal Energies -547.279206 Eh
Sum of electronic and thermal Enthalpies -547.278262 Eh
Sum of electronic and thermal Free Energies -547.329677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8967 1.4253 1.7096 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7520 -69.8717 -81.7456 -0.8886 1.3797 -4.9972

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