GENERAL INFO

Title: 000063429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1175.91674089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -0.7345 -3.2627 3.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2785 -162.7234 -161.8268 -8.7540 -2.9288 1.8752

JOB |

Energies

Energy Value Units
SCF Done: -1175.91675348 Eh
Zero-point correction 0.366660 Eh
Thermal correction to Energy 0.390259 Eh
Thermal correction to Enthalpy 0.391204 Eh
Thermal correction to Gibbs Free Energy 0.310244 Eh
Sum of electronic and zero-point Energies -1175.550094 Eh
Sum of electronic and thermal Energies -1175.526494 Eh
Sum of electronic and thermal Enthalpies -1175.525550 Eh
Sum of electronic and thermal Free Energies -1175.606509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 0.4048 3.2165 3.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5339 -177.4951 -162.0413 20.7469 6.0565 1.0350

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