GENERAL INFO

Title: 000282563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17BrN2O8
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: -1456.94866049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2105 -0.5365 -3.4088 4.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6886 -186.3143 -161.3741 -32.0569 -5.8610 -3.2927

JOB |

Energies

Energy Value Units
SCF Done: -1456.94862155 Eh
Zero-point correction 0.335463 Eh
Thermal correction to Energy 0.365023 Eh
Thermal correction to Enthalpy 0.365967 Eh
Thermal correction to Gibbs Free Energy 0.271064 Eh
Sum of electronic and zero-point Energies -1456.613159 Eh
Sum of electronic and thermal Energies -1456.583599 Eh
Sum of electronic and thermal Enthalpies -1456.582654 Eh
Sum of electronic and thermal Free Energies -1456.677558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7593 0.7228 3.6310 4.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3580 -198.9120 -162.9663 29.8271 9.8323 -9.0163

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