GENERAL INFO

Title: 000118362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 3 O 2
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: -537.070698303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7419 -0.0490 -0.0375 3.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1055 -113.4506 -100.3612 0.3823 -0.1885 -0.5619

JOB |

Energies

Energy Value Units
SCF Done: -537.070719563 Eh
Zero-point correction 0.136531 Eh
Thermal correction to Energy 0.150528 Eh
Thermal correction to Enthalpy 0.151472 Eh
Thermal correction to Gibbs Free Energy 0.090276 Eh
Sum of electronic and zero-point Energies -536.934189 Eh
Sum of electronic and thermal Energies -536.920191 Eh
Sum of electronic and thermal Enthalpies -536.919247 Eh
Sum of electronic and thermal Free Energies -536.980443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7291 0.0563 -0.3125 3.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1992 -100.3416 -113.6053 0.1742 0.0770 0.1411

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