GENERAL INFO

Title: 000299715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Br2N3O
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: -920.671979971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5690 -0.9713 -3.9318 4.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1920 -129.8872 -158.6550 -4.4536 -8.8734 1.8902

JOB |

Energies

Energy Value Units
SCF Done: -920.671909750 Eh
Zero-point correction 0.262185 Eh
Thermal correction to Energy 0.282736 Eh
Thermal correction to Enthalpy 0.283681 Eh
Thermal correction to Gibbs Free Energy 0.207599 Eh
Sum of electronic and zero-point Energies -920.409725 Eh
Sum of electronic and thermal Energies -920.389173 Eh
Sum of electronic and thermal Enthalpies -920.388229 Eh
Sum of electronic and thermal Free Energies -920.464311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3780 -0.5908 -4.1232 4.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6713 -130.7105 -156.3759 -4.7840 -2.7416 3.4963

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