GENERAL INFO

Title: 000081970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 O 1
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: -398.344716486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3246 -1.5796 0.0006 2.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2767 -58.9762 -72.0778 6.4382 -0.0011 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -398.344716458 Eh
Zero-point correction 0.146715 Eh
Thermal correction to Energy 0.157133 Eh
Thermal correction to Enthalpy 0.158077 Eh
Thermal correction to Gibbs Free Energy 0.110467 Eh
Sum of electronic and zero-point Energies -398.198001 Eh
Sum of electronic and thermal Energies -398.187584 Eh
Sum of electronic and thermal Enthalpies -398.186639 Eh
Sum of electronic and thermal Free Energies -398.234250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3380 -1.5682 0.0006 2.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9872 -59.1311 -72.0778 7.7832 -0.0012 0.0020

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