GENERAL INFO

Title: 000288221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184302
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: -512.501137755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2621 -0.1861 0.0000 2.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1585 -79.5942 -90.2683 -12.0215 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -512.501131312 Eh
Zero-point correction 0.166250 Eh
Thermal correction to Energy 0.177470 Eh
Thermal correction to Enthalpy 0.178414 Eh
Thermal correction to Gibbs Free Energy 0.128089 Eh
Sum of electronic and zero-point Energies -512.334881 Eh
Sum of electronic and thermal Energies -512.323662 Eh
Sum of electronic and thermal Enthalpies -512.322717 Eh
Sum of electronic and thermal Free Energies -512.373043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2145 -0.4948 0.0000 2.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4705 -72.4425 -90.2663 11.7166 -0.0001 -0.0005

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