GENERAL INFO

Title: 000201656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 N 2 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: -774.437262698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4683 2.0889 -2.8835 4.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6267 -117.5037 -101.7379 -9.2430 4.6073 -4.6566

JOB |

Energies

Energy Value Units
SCF Done: -774.437250616 Eh
Zero-point correction 0.228877 Eh
Thermal correction to Energy 0.244617 Eh
Thermal correction to Enthalpy 0.245561 Eh
Thermal correction to Gibbs Free Energy 0.182929 Eh
Sum of electronic and zero-point Energies -774.208374 Eh
Sum of electronic and thermal Energies -774.192633 Eh
Sum of electronic and thermal Enthalpies -774.191689 Eh
Sum of electronic and thermal Free Energies -774.254322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9461 3.1683 0.2221 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2813 -101.2330 -115.0009 5.2122 -5.0586 9.6517

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