GENERAL INFO

Title: 000266634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14Br3N3O
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: -1201.06386029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1370 -3.6774 2.5581 4.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0429 -205.1794 -177.3641 6.3047 -8.3296 24.8627

JOB |

Energies

Energy Value Units
SCF Done: -1201.06382929 Eh
Zero-point correction 0.316631 Eh
Thermal correction to Energy 0.342812 Eh
Thermal correction to Enthalpy 0.343756 Eh
Thermal correction to Gibbs Free Energy 0.255405 Eh
Sum of electronic and zero-point Energies -1200.747198 Eh
Sum of electronic and thermal Energies -1200.721018 Eh
Sum of electronic and thermal Enthalpies -1200.720073 Eh
Sum of electronic and thermal Free Energies -1200.808425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1513 -4.3884 0.8984 4.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2106 -218.2595 -163.4486 9.3107 -3.9860 6.6959

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