GENERAL INFO

Title: 000074726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41907
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: -472.290639823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1771 0.0033 -1.8585 2.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9661 -63.9701 -81.9990 0.0121 -4.2645 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -472.290643516 Eh
Zero-point correction 0.128194 Eh
Thermal correction to Energy 0.138202 Eh
Thermal correction to Enthalpy 0.139146 Eh
Thermal correction to Gibbs Free Energy 0.090362 Eh
Sum of electronic and zero-point Energies -472.162450 Eh
Sum of electronic and thermal Energies -472.152441 Eh
Sum of electronic and thermal Enthalpies -472.151497 Eh
Sum of electronic and thermal Free Energies -472.200281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2153 0.0089 -1.8127 2.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1681 -63.9701 -81.8965 0.0329 -6.0286 0.0456

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