GENERAL INFO

Title: 000030776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 O 4
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: -737.913242055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9464 0.9905 0.8033 5.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6285 -103.1630 -107.2357 -9.6134 -3.9066 3.3450

JOB |

Energies

Energy Value Units
SCF Done: -737.913273421 Eh
Zero-point correction 0.175342 Eh
Thermal correction to Energy 0.191088 Eh
Thermal correction to Enthalpy 0.192033 Eh
Thermal correction to Gibbs Free Energy 0.129184 Eh
Sum of electronic and zero-point Energies -737.737931 Eh
Sum of electronic and thermal Energies -737.722185 Eh
Sum of electronic and thermal Enthalpies -737.721241 Eh
Sum of electronic and thermal Free Energies -737.784089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9664 0.2742 1.1654 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2793 -108.3572 -101.5504 0.9446 9.6514 2.6021

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