GENERAL INFO

Title: 000060391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Br 2 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: -1188.72689314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0250 -5.8227 -0.2219 6.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0671 -155.0286 -190.6367 -3.7791 8.5401 3.5334

JOB |

Energies

Energy Value Units
SCF Done: -1188.72687150 Eh
Zero-point correction 0.353495 Eh
Thermal correction to Energy 0.380357 Eh
Thermal correction to Enthalpy 0.381301 Eh
Thermal correction to Gibbs Free Energy 0.291795 Eh
Sum of electronic and zero-point Energies -1188.373377 Eh
Sum of electronic and thermal Energies -1188.346515 Eh
Sum of electronic and thermal Enthalpies -1188.345570 Eh
Sum of electronic and thermal Free Energies -1188.435077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6916 -5.8866 -0.7301 6.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7073 -152.2817 -182.5943 -10.8012 9.5054 8.4982

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