GENERAL INFO

Title: 000285392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Br2NO5
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: -959.684177172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9216 -7.6713 -1.5856 8.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6512 -137.2562 -143.4334 -6.5129 -8.5894 3.3924

JOB |

Energies

Energy Value Units
SCF Done: -959.684157293 Eh
Zero-point correction 0.242804 Eh
Thermal correction to Energy 0.264948 Eh
Thermal correction to Enthalpy 0.265892 Eh
Thermal correction to Gibbs Free Energy 0.184195 Eh
Sum of electronic and zero-point Energies -959.441353 Eh
Sum of electronic and thermal Energies -959.419209 Eh
Sum of electronic and thermal Enthalpies -959.418265 Eh
Sum of electronic and thermal Free Energies -959.499962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4841 7.0554 -3.0180 8.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5371 -135.6820 -141.1165 4.8286 5.4359 -6.1545

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