GENERAL INFO

Title: 000274938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2N2O2
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: -785.867606076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4890 -2.5440 0.0362 5.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6256 -113.7307 -130.8951 2.8784 -0.0484 -0.2467

JOB |

Energies

Energy Value Units
SCF Done: -785.867604180 Eh
Zero-point correction 0.182351 Eh
Thermal correction to Energy 0.198930 Eh
Thermal correction to Enthalpy 0.199874 Eh
Thermal correction to Gibbs Free Energy 0.135711 Eh
Sum of electronic and zero-point Energies -785.685253 Eh
Sum of electronic and thermal Energies -785.668674 Eh
Sum of electronic and thermal Enthalpies -785.667730 Eh
Sum of electronic and thermal Free Energies -785.731893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5623 -2.4106 0.0007 5.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0515 -112.8916 -130.8986 -2.5946 0.0073 -0.0054

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