GENERAL INFO

Title: 000248781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Br2NO3
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: -884.198699855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7298 -0.8139 2.4004 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2859 -147.2616 -135.2212 -22.0020 -15.0256 -0.3287

JOB |

Energies

Energy Value Units
SCF Done: -884.198619289 Eh
Zero-point correction 0.224806 Eh
Thermal correction to Energy 0.244185 Eh
Thermal correction to Enthalpy 0.245129 Eh
Thermal correction to Gibbs Free Energy 0.171865 Eh
Sum of electronic and zero-point Energies -883.973813 Eh
Sum of electronic and thermal Energies -883.954435 Eh
Sum of electronic and thermal Enthalpies -883.953490 Eh
Sum of electronic and thermal Free Energies -884.026754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5512 1.5815 2.2063 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6604 -141.2601 -137.1715 -19.4718 20.5840 4.9709

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