GENERAL INFO

Title: 000266636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16BrN3O
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: -1175.50446954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6171 -2.8530 3.2425 5.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7285 -164.1358 -150.4588 3.7112 -8.3124 15.9988

JOB |

Energies

Energy Value Units
SCF Done: -1175.50441747 Eh
Zero-point correction 0.336990 Eh
Thermal correction to Energy 0.359957 Eh
Thermal correction to Enthalpy 0.360901 Eh
Thermal correction to Gibbs Free Energy 0.282377 Eh
Sum of electronic and zero-point Energies -1175.167427 Eh
Sum of electronic and thermal Energies -1175.144460 Eh
Sum of electronic and thermal Enthalpies -1175.143516 Eh
Sum of electronic and thermal Free Energies -1175.222040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6788 -2.6139 3.3903 5.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3787 -161.7796 -152.0974 0.9747 -4.9998 16.5083

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