GENERAL INFO

Title: 000081105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -394.977322724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4048 -0.6426 -0.0001 0.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1667 -57.0971 -65.1962 -4.5377 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -394.977263976 Eh
Zero-point correction 0.095819 Eh
Thermal correction to Energy 0.104044 Eh
Thermal correction to Enthalpy 0.104988 Eh
Thermal correction to Gibbs Free Energy 0.061996 Eh
Sum of electronic and zero-point Energies -394.881445 Eh
Sum of electronic and thermal Energies -394.873220 Eh
Sum of electronic and thermal Enthalpies -394.872276 Eh
Sum of electronic and thermal Free Energies -394.915268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5033 0.5688 0.0001 0.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7852 -58.4699 -65.1960 4.8732 0.0006 0.0002

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