GENERAL INFO

Title: 000063590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41538
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: -1357.74463546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 -3.9066 -3.0249 5.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4160 -215.5739 -202.1274 -4.8910 -9.8589 3.7842

JOB |

Energies

Energy Value Units
SCF Done: -1357.74468060 Eh
Zero-point correction 0.359607 Eh
Thermal correction to Energy 0.386960 Eh
Thermal correction to Enthalpy 0.387905 Eh
Thermal correction to Gibbs Free Energy 0.297278 Eh
Sum of electronic and zero-point Energies -1357.385074 Eh
Sum of electronic and thermal Energies -1357.357720 Eh
Sum of electronic and thermal Enthalpies -1357.356776 Eh
Sum of electronic and thermal Free Energies -1357.447403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3428 3.9830 -2.7891 5.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7255 -214.3071 -202.6446 -10.9507 12.7498 -4.6867

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