GENERAL INFO

Title: 000231771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Br2O2
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: -755.046673152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3791 -1.4711 -0.9737 1.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4800 -131.9563 -129.3928 1.5722 -3.3882 9.7679

JOB |

Energies

Energy Value Units
SCF Done: -755.046735676 Eh
Zero-point correction 0.227252 Eh
Thermal correction to Energy 0.245101 Eh
Thermal correction to Enthalpy 0.246045 Eh
Thermal correction to Gibbs Free Energy 0.176223 Eh
Sum of electronic and zero-point Energies -754.819483 Eh
Sum of electronic and thermal Energies -754.801635 Eh
Sum of electronic and thermal Enthalpies -754.800691 Eh
Sum of electronic and thermal Free Energies -754.870512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3871 -0.7157 1.6111 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7904 -139.9700 -120.8542 -3.2109 -2.6710 -3.0535

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