GENERAL INFO

Title: 000097919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 2
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: -472.299945138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5563 0.8284 1.8606 2.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3230 -76.0732 -71.4622 3.6636 4.5363 -1.6385

JOB |

Energies

Energy Value Units
SCF Done: -472.299958566 Eh
Zero-point correction 0.130368 Eh
Thermal correction to Energy 0.140566 Eh
Thermal correction to Enthalpy 0.141510 Eh
Thermal correction to Gibbs Free Energy 0.092151 Eh
Sum of electronic and zero-point Energies -472.169591 Eh
Sum of electronic and thermal Energies -472.159393 Eh
Sum of electronic and thermal Enthalpies -472.158449 Eh
Sum of electronic and thermal Free Energies -472.207807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6857 0.9517 1.6800 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4077 -73.4167 -71.0568 6.0569 1.7937 0.7065

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