GENERAL INFO

Title: 000289780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO3
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: -547.425804141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0082 1.1234 0.7817 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1359 -72.3451 -81.6790 -5.6174 0.9204 2.2689

JOB |

Energies

Energy Value Units
SCF Done: -547.425800396 Eh
Zero-point correction 0.133162 Eh
Thermal correction to Energy 0.144638 Eh
Thermal correction to Enthalpy 0.145583 Eh
Thermal correction to Gibbs Free Energy 0.094076 Eh
Sum of electronic and zero-point Energies -547.292638 Eh
Sum of electronic and thermal Energies -547.281162 Eh
Sum of electronic and thermal Enthalpies -547.280218 Eh
Sum of electronic and thermal Free Energies -547.331725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0448 -1.2229 -0.5498 1.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1959 -72.1003 -82.2817 6.6994 -1.3280 1.0317

Report data Creative Commons License
This HTML file Creative Commons License