GENERAL INFO

Title: 000259285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br2
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: -564.331376386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5756 -0.4391 0.0000 0.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4152 -100.5362 -117.4941 11.3952 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -564.331477723 Eh
Zero-point correction 0.171203 Eh
Thermal correction to Energy 0.183953 Eh
Thermal correction to Enthalpy 0.184897 Eh
Thermal correction to Gibbs Free Energy 0.129846 Eh
Sum of electronic and zero-point Energies -564.160275 Eh
Sum of electronic and thermal Energies -564.147524 Eh
Sum of electronic and thermal Enthalpies -564.146580 Eh
Sum of electronic and thermal Free Energies -564.201632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3543 0.6318 0.0000 0.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3554 -93.0830 -117.4967 -5.1340 0.0000 0.0001

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