GENERAL INFO

Title: 000240716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3
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: -625.928765118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3033 -0.6798 -0.1120 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2643 -88.1017 -92.8892 -8.7668 -1.7573 0.9311

JOB |

Energies

Energy Value Units
SCF Done: -625.928728038 Eh
Zero-point correction 0.189074 Eh
Thermal correction to Energy 0.203563 Eh
Thermal correction to Enthalpy 0.204507 Eh
Thermal correction to Gibbs Free Energy 0.143587 Eh
Sum of electronic and zero-point Energies -625.739654 Eh
Sum of electronic and thermal Energies -625.725165 Eh
Sum of electronic and thermal Enthalpies -625.724221 Eh
Sum of electronic and thermal Free Energies -625.785141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3184 -0.6135 0.0018 3.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7174 -88.3638 -93.0626 -9.8960 0.0146 -0.0078

Report data Creative Commons License
This HTML file Creative Commons License