GENERAL INFO

Title: 000293006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO3
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: -816.235712584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8746 -1.6089 -3.6702 4.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8441 -112.1360 -123.6134 -9.0330 10.5873 4.3371

JOB |

Energies

Energy Value Units
SCF Done: -816.235716524 Eh
Zero-point correction 0.218722 Eh
Thermal correction to Energy 0.235727 Eh
Thermal correction to Enthalpy 0.236671 Eh
Thermal correction to Gibbs Free Energy 0.169836 Eh
Sum of electronic and zero-point Energies -816.016995 Eh
Sum of electronic and thermal Energies -815.999990 Eh
Sum of electronic and thermal Enthalpies -815.999046 Eh
Sum of electronic and thermal Free Energies -816.065881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8442 0.7503 -3.9511 4.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6272 -112.8855 -118.0483 -13.9193 10.2394 7.0063

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