GENERAL INFO

Title: 000252733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrO2
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: -586.485666186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7382 3.4692 -0.1192 3.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2755 -83.1250 -93.6223 -7.7583 -1.0462 0.4740

JOB |

Energies

Energy Value Units
SCF Done: -586.485652459 Eh
Zero-point correction 0.148548 Eh
Thermal correction to Energy 0.159962 Eh
Thermal correction to Enthalpy 0.160906 Eh
Thermal correction to Gibbs Free Energy 0.109445 Eh
Sum of electronic and zero-point Energies -586.337104 Eh
Sum of electronic and thermal Energies -586.325690 Eh
Sum of electronic and thermal Enthalpies -586.324746 Eh
Sum of electronic and thermal Free Energies -586.376208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7451 2.7449 0.0018 3.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8088 -76.9867 -93.7081 3.5544 0.0132 -0.0109

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