GENERAL INFO

Title: 000252735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrO2
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: -587.663529905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7619 4.0563 -0.1555 4.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4730 -85.4929 -93.0414 -7.1008 0.0550 0.3726

JOB |

Energies

Energy Value Units
SCF Done: -587.663576210 Eh
Zero-point correction 0.170456 Eh
Thermal correction to Energy 0.182587 Eh
Thermal correction to Enthalpy 0.183531 Eh
Thermal correction to Gibbs Free Energy 0.130357 Eh
Sum of electronic and zero-point Energies -587.493121 Eh
Sum of electronic and thermal Energies -587.480989 Eh
Sum of electronic and thermal Enthalpies -587.480045 Eh
Sum of electronic and thermal Free Energies -587.533220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0306 2.7760 0.3971 4.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2407 -79.6407 -92.9227 2.2763 -0.8484 -1.2738

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