GENERAL INFO

Title: 000140073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 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: -526.268794817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1267 0.0000 0.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8943 -90.2538 -110.4279 0.0001 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -526.268794817 Eh
Zero-point correction 0.164503 Eh
Thermal correction to Energy 0.176768 Eh
Thermal correction to Enthalpy 0.177712 Eh
Thermal correction to Gibbs Free Energy 0.123641 Eh
Sum of electronic and zero-point Energies -526.104292 Eh
Sum of electronic and thermal Energies -526.092027 Eh
Sum of electronic and thermal Enthalpies -526.091083 Eh
Sum of electronic and thermal Free Energies -526.145153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1267 0.0000 0.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8943 -90.2128 -110.4278 0.0000 -0.0001 0.0002

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