GENERAL INFO

Title: 000279565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO4
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: -814.050738780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8857 2.4448 -0.8661 2.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9792 -119.3402 -117.4884 9.2207 5.4354 -0.6530

JOB |

Energies

Energy Value Units
SCF Done: -814.050777262 Eh
Zero-point correction 0.187555 Eh
Thermal correction to Energy 0.204129 Eh
Thermal correction to Enthalpy 0.205073 Eh
Thermal correction to Gibbs Free Energy 0.140857 Eh
Sum of electronic and zero-point Energies -813.863222 Eh
Sum of electronic and thermal Energies -813.846649 Eh
Sum of electronic and thermal Enthalpies -813.845704 Eh
Sum of electronic and thermal Free Energies -813.909920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0057 -2.2844 -1.1317 2.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5507 -117.3602 -117.1357 9.5038 -4.2527 1.3853

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