GENERAL INFO

Title: 000240378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Br2N2O2
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: -942.863852566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2470 0.6565 -0.3038 7.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3856 -159.4552 -152.9715 6.1620 -1.3191 -3.5466

JOB |

Energies

Energy Value Units
SCF Done: -942.863859855 Eh
Zero-point correction 0.295650 Eh
Thermal correction to Energy 0.316968 Eh
Thermal correction to Enthalpy 0.317913 Eh
Thermal correction to Gibbs Free Energy 0.240139 Eh
Sum of electronic and zero-point Energies -942.568210 Eh
Sum of electronic and thermal Energies -942.546891 Eh
Sum of electronic and thermal Enthalpies -942.545947 Eh
Sum of electronic and thermal Free Energies -942.623721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2506 -0.5731 -0.3744 7.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3348 -159.3462 -152.8007 5.3969 2.2812 3.4195

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