GENERAL INFO

Title: 000289393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrO3
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: -661.620782841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3910 -1.3590 0.0530 3.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3728 -91.7209 -99.0830 -13.0948 0.2729 -0.2103

JOB |

Energies

Energy Value Units
SCF Done: -661.620772388 Eh
Zero-point correction 0.151475 Eh
Thermal correction to Energy 0.164384 Eh
Thermal correction to Enthalpy 0.165328 Eh
Thermal correction to Gibbs Free Energy 0.110545 Eh
Sum of electronic and zero-point Energies -661.469298 Eh
Sum of electronic and thermal Energies -661.456388 Eh
Sum of electronic and thermal Enthalpies -661.455444 Eh
Sum of electronic and thermal Free Energies -661.510227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1399 2.9613 -0.0006 3.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3150 -74.5460 -99.0865 -8.7150 -0.0006 -0.0037

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