GENERAL INFO

Title: 000039573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1119.42357692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9988 1.3763 -1.9523 2.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4846 -155.1034 -160.0791 5.1964 7.5526 2.4595

JOB |

Energies

Energy Value Units
SCF Done: -1119.42359143 Eh
Zero-point correction 0.326052 Eh
Thermal correction to Energy 0.347610 Eh
Thermal correction to Enthalpy 0.348554 Eh
Thermal correction to Gibbs Free Energy 0.273893 Eh
Sum of electronic and zero-point Energies -1119.097540 Eh
Sum of electronic and thermal Energies -1119.075981 Eh
Sum of electronic and thermal Enthalpies -1119.075037 Eh
Sum of electronic and thermal Free Energies -1119.149699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0396 1.3017 -1.9819 2.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3875 -153.7767 -158.9541 3.7596 9.1438 3.9793

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