GENERAL INFO

Title: 000127472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Br 1 N 3 O 4
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: -1021.41613001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5329 -1.5426 0.2487 4.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9388 -139.4316 -139.8467 29.4903 7.8526 -2.9393

JOB |

Energies

Energy Value Units
SCF Done: -1021.41609361 Eh
Zero-point correction 0.310347 Eh
Thermal correction to Energy 0.331406 Eh
Thermal correction to Enthalpy 0.332350 Eh
Thermal correction to Gibbs Free Energy 0.256069 Eh
Sum of electronic and zero-point Energies -1021.105747 Eh
Sum of electronic and thermal Energies -1021.084688 Eh
Sum of electronic and thermal Enthalpies -1021.083744 Eh
Sum of electronic and thermal Free Energies -1021.160025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4118 -1.8154 -0.4748 4.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2196 -144.8838 -139.1882 -30.4674 4.6282 2.4527

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