GENERAL INFO

Title: 000124592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 1 O 3
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: -585.495183909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4461 0.5240 -3.2286 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7218 -85.6515 -84.9491 -11.4959 -2.9192 -3.4857

JOB |

Energies

Energy Value Units
SCF Done: -585.495117334 Eh
Zero-point correction 0.139131 Eh
Thermal correction to Energy 0.151406 Eh
Thermal correction to Enthalpy 0.152350 Eh
Thermal correction to Gibbs Free Energy 0.096779 Eh
Sum of electronic and zero-point Energies -585.355986 Eh
Sum of electronic and thermal Energies -585.343711 Eh
Sum of electronic and thermal Enthalpies -585.342767 Eh
Sum of electronic and thermal Free Energies -585.398339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2366 -0.8716 3.1749 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6098 -84.2898 -83.7902 12.3004 0.9240 -2.4105

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