GENERAL INFO

Title: 000089921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Br 2 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: -1119.56879014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3563 1.9170 0.5154 3.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0304 -191.6336 -188.2608 -1.5893 1.6578 -1.9119

JOB |

Energies

Energy Value Units
SCF Done: -1119.56880742 Eh
Zero-point correction 0.380417 Eh
Thermal correction to Energy 0.406751 Eh
Thermal correction to Enthalpy 0.407695 Eh
Thermal correction to Gibbs Free Energy 0.316263 Eh
Sum of electronic and zero-point Energies -1119.188390 Eh
Sum of electronic and thermal Energies -1119.162056 Eh
Sum of electronic and thermal Enthalpies -1119.161112 Eh
Sum of electronic and thermal Free Energies -1119.252544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3612 1.9067 0.5331 3.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2376 -192.5387 -187.5062 3.9603 3.0400 -0.6234

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