GENERAL INFO

Title: 000063583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 Br 2 N 4 O 1
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: -1357.74460257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6981 -3.1308 1.9294 4.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2464 -216.5534 -198.5241 4.5267 -8.4135 5.2895

JOB |

Energies

Energy Value Units
SCF Done: -1357.74444980 Eh
Zero-point correction 0.359575 Eh
Thermal correction to Energy 0.386980 Eh
Thermal correction to Enthalpy 0.387924 Eh
Thermal correction to Gibbs Free Energy 0.296522 Eh
Sum of electronic and zero-point Energies -1357.384875 Eh
Sum of electronic and thermal Energies -1357.357470 Eh
Sum of electronic and thermal Enthalpies -1357.356526 Eh
Sum of electronic and thermal Free Energies -1357.447928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9526 3.5399 -0.2576 4.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2437 -218.0348 -197.9531 -11.8607 1.6679 -5.7960

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