GENERAL INFO

Title: 000136615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -586.676307247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2919 0.1337 1.4956 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2089 -87.5519 -80.4516 7.3820 -7.0286 -0.2808

JOB |

Energies

Energy Value Units
SCF Done: -586.676276668 Eh
Zero-point correction 0.160771 Eh
Thermal correction to Energy 0.174075 Eh
Thermal correction to Enthalpy 0.175019 Eh
Thermal correction to Gibbs Free Energy 0.117298 Eh
Sum of electronic and zero-point Energies -586.515506 Eh
Sum of electronic and thermal Energies -586.502202 Eh
Sum of electronic and thermal Enthalpies -586.501258 Eh
Sum of electronic and thermal Free Energies -586.558979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1901 -0.2790 1.5586 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0970 -82.5893 -81.1624 8.6087 4.5536 2.9101

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