GENERAL INFO

Title: 000186384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 3 O 3
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: -829.875848849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3280 0.2399 0.6404 4.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7815 -115.2862 -150.1938 -6.3133 9.1967 9.1948

JOB |

Energies

Energy Value Units
SCF Done: -829.875852417 Eh
Zero-point correction 0.242663 Eh
Thermal correction to Energy 0.261449 Eh
Thermal correction to Enthalpy 0.262394 Eh
Thermal correction to Gibbs Free Energy 0.192484 Eh
Sum of electronic and zero-point Energies -829.633189 Eh
Sum of electronic and thermal Energies -829.614403 Eh
Sum of electronic and thermal Enthalpies -829.613459 Eh
Sum of electronic and thermal Free Energies -829.683369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8623 -2.0692 -0.0054 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5869 -152.7359 -113.5440 12.7726 0.0044 0.0179

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