GENERAL INFO

Title: 000245102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2
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: -526.269594435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3221 -2.3350 1.2064 3.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9330 -99.4758 -109.6121 -0.1609 -1.0713 6.5017

JOB |

Energies

Energy Value Units
SCF Done: -526.269545812 Eh
Zero-point correction 0.164880 Eh
Thermal correction to Energy 0.177124 Eh
Thermal correction to Enthalpy 0.178069 Eh
Thermal correction to Gibbs Free Energy 0.123776 Eh
Sum of electronic and zero-point Energies -526.104666 Eh
Sum of electronic and thermal Energies -526.092421 Eh
Sum of electronic and thermal Enthalpies -526.091477 Eh
Sum of electronic and thermal Free Energies -526.145770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0339 -2.7127 0.8925 3.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9062 -98.0005 -107.1830 3.6510 -2.8392 6.7815

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