GENERAL INFO

Title: 000264948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrO
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: -512.508165800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7553 -0.5198 -1.0060 2.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4634 -80.1465 -89.6868 4.1156 3.9860 -5.7744

JOB |

Energies

Energy Value Units
SCF Done: -512.508161590 Eh
Zero-point correction 0.166572 Eh
Thermal correction to Energy 0.177719 Eh
Thermal correction to Enthalpy 0.178664 Eh
Thermal correction to Gibbs Free Energy 0.128507 Eh
Sum of electronic and zero-point Energies -512.341590 Eh
Sum of electronic and thermal Energies -512.330442 Eh
Sum of electronic and thermal Enthalpies -512.329498 Eh
Sum of electronic and thermal Free Energies -512.379655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5991 -1.0058 -1.0531 2.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1250 -81.4978 -90.4750 3.7208 2.1619 -6.1075

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