GENERAL INFO

Title: 000258447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Br2
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: -527.443147362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2459 0.0001 -1.0116 2.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1823 -102.6010 -106.7513 0.0019 -2.5953 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -527.443168488 Eh
Zero-point correction 0.185656 Eh
Thermal correction to Energy 0.198343 Eh
Thermal correction to Enthalpy 0.199287 Eh
Thermal correction to Gibbs Free Energy 0.143400 Eh
Sum of electronic and zero-point Energies -527.257513 Eh
Sum of electronic and thermal Energies -527.244826 Eh
Sum of electronic and thermal Enthalpies -527.243881 Eh
Sum of electronic and thermal Free Energies -527.299768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3183 -0.0005 0.8318 2.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0961 -102.6008 -106.1063 -0.0020 1.1236 0.0025

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