GENERAL INFO

Title: 000224110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO
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: -642.732930174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6330 1.6765 -0.0078 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0519 -101.4118 -106.7750 14.3523 0.0141 0.0319

JOB |

Energies

Energy Value Units
SCF Done: -642.732951497 Eh
Zero-point correction 0.173095 Eh
Thermal correction to Energy 0.185845 Eh
Thermal correction to Enthalpy 0.186789 Eh
Thermal correction to Gibbs Free Energy 0.133200 Eh
Sum of electronic and zero-point Energies -642.559857 Eh
Sum of electronic and thermal Energies -642.547107 Eh
Sum of electronic and thermal Enthalpies -642.546162 Eh
Sum of electronic and thermal Free Energies -642.599752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9588 -1.2806 -0.0051 2.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0905 -94.6694 -106.7754 20.0356 -0.0115 -0.0405

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