GENERAL INFO

Title: 000135687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Br 2 O 6
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: -1130.50063782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3042 9.7578 -0.6504 9.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7259 -167.7204 -152.7423 -33.0932 -5.6814 -0.3294

JOB |

Energies

Energy Value Units
SCF Done: -1130.50067409 Eh
Zero-point correction 0.232883 Eh
Thermal correction to Energy 0.254629 Eh
Thermal correction to Enthalpy 0.255573 Eh
Thermal correction to Gibbs Free Energy 0.179175 Eh
Sum of electronic and zero-point Energies -1130.267791 Eh
Sum of electronic and thermal Energies -1130.246045 Eh
Sum of electronic and thermal Enthalpies -1130.245101 Eh
Sum of electronic and thermal Free Energies -1130.321499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6366 9.7073 -1.0454 9.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9507 -167.7010 -151.3243 41.0814 -9.9128 1.7329

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