GENERAL INFO

Title: 000259180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18Br2N2O
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: -1021.19101853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2839 1.0422 -1.2059 1.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2190 -155.9222 -166.7976 3.5088 7.5661 -6.8056

JOB |

Energies

Energy Value Units
SCF Done: -1021.19108919 Eh
Zero-point correction 0.335857 Eh
Thermal correction to Energy 0.359233 Eh
Thermal correction to Enthalpy 0.360177 Eh
Thermal correction to Gibbs Free Energy 0.279169 Eh
Sum of electronic and zero-point Energies -1020.855232 Eh
Sum of electronic and thermal Energies -1020.831857 Eh
Sum of electronic and thermal Enthalpies -1020.830912 Eh
Sum of electronic and thermal Free Energies -1020.911921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 -1.3254 0.9012 1.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1244 -152.7204 -167.6351 -0.4401 -6.1041 -3.1387

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