GENERAL INFO

Title: 000230139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Br2O4
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: -830.404775606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5569 -1.6816 3.1558 5.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5488 -125.2657 -134.7164 -3.7204 0.7215 -2.6039

JOB |

Energies

Energy Value Units
SCF Done: -830.404753054 Eh
Zero-point correction 0.244277 Eh
Thermal correction to Energy 0.264631 Eh
Thermal correction to Enthalpy 0.265575 Eh
Thermal correction to Gibbs Free Energy 0.190135 Eh
Sum of electronic and zero-point Energies -830.160476 Eh
Sum of electronic and thermal Energies -830.140122 Eh
Sum of electronic and thermal Enthalpies -830.139178 Eh
Sum of electronic and thermal Free Energies -830.214618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5317 2.6650 2.4229 5.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6926 -121.3079 -135.0998 -0.0468 1.9626 0.8371

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