GENERAL INFO

Title: 000299489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Br2O2
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: -795.466973092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4878 1.4291 -0.3585 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7900 -151.3335 -127.7807 1.7470 -6.3321 -9.1077

JOB |

Energies

Energy Value Units
SCF Done: -795.466880766 Eh
Zero-point correction 0.276800 Eh
Thermal correction to Energy 0.297227 Eh
Thermal correction to Enthalpy 0.298171 Eh
Thermal correction to Gibbs Free Energy 0.224137 Eh
Sum of electronic and zero-point Energies -795.190080 Eh
Sum of electronic and thermal Energies -795.169654 Eh
Sum of electronic and thermal Enthalpies -795.168709 Eh
Sum of electronic and thermal Free Energies -795.242744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2067 -2.5772 0.5166 2.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4768 -120.5670 -125.6605 -1.0792 -5.0128 -7.2512

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