GENERAL INFO

Title: 000271212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172234
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: -526.268761612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8011 -0.2689 0.0001 2.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1221 -99.4114 -110.4055 -0.6768 -0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -526.268741873 Eh
Zero-point correction 0.164410 Eh
Thermal correction to Energy 0.176688 Eh
Thermal correction to Enthalpy 0.177632 Eh
Thermal correction to Gibbs Free Energy 0.123700 Eh
Sum of electronic and zero-point Energies -526.104332 Eh
Sum of electronic and thermal Energies -526.092054 Eh
Sum of electronic and thermal Enthalpies -526.091110 Eh
Sum of electronic and thermal Free Energies -526.145042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8003 -0.2717 0.0001 2.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0983 -99.0514 -110.4049 -1.4902 0.0005 0.0006

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