GENERAL INFO

Title: 000291208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Br2
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: -489.407054118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0350 0.0010 -0.0003 4.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0372 -92.2537 -107.8149 -0.0031 0.0020 -9.8724

JOB |

Energies

Energy Value Units
SCF Done: -489.407036096 Eh
Zero-point correction 0.182174 Eh
Thermal correction to Energy 0.194564 Eh
Thermal correction to Enthalpy 0.195508 Eh
Thermal correction to Gibbs Free Energy 0.140573 Eh
Sum of electronic and zero-point Energies -489.224862 Eh
Sum of electronic and thermal Energies -489.212472 Eh
Sum of electronic and thermal Enthalpies -489.211528 Eh
Sum of electronic and thermal Free Energies -489.266463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0354 0.0000 0.0000 4.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0528 -100.8255 -99.2437 -0.0001 -0.0001 -12.5460

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