GENERAL INFO

Title: 000044405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 N 1 O 2
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: -874.833836924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3503 -4.8402 0.8338 5.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6345 -123.8872 -128.3392 -5.0339 -2.2537 -0.0629

JOB |

Energies

Energy Value Units
SCF Done: -874.833857266 Eh
Zero-point correction 0.287119 Eh
Thermal correction to Energy 0.306087 Eh
Thermal correction to Enthalpy 0.307031 Eh
Thermal correction to Gibbs Free Energy 0.238500 Eh
Sum of electronic and zero-point Energies -874.546739 Eh
Sum of electronic and thermal Energies -874.527770 Eh
Sum of electronic and thermal Enthalpies -874.526826 Eh
Sum of electronic and thermal Free Energies -874.595357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4728 5.1361 1.0482 5.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2708 -123.4083 -128.3034 9.2529 1.7311 -1.1768

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