GENERAL INFO

Title: 000220844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2O4
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: -923.271903905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0759 -2.9985 2.1337 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1845 -134.3123 -116.1858 -1.6428 1.1114 -3.0593

JOB |

Energies

Energy Value Units
SCF Done: -923.271897846 Eh
Zero-point correction 0.198626 Eh
Thermal correction to Energy 0.215995 Eh
Thermal correction to Enthalpy 0.216940 Eh
Thermal correction to Gibbs Free Energy 0.148603 Eh
Sum of electronic and zero-point Energies -923.073272 Eh
Sum of electronic and thermal Energies -923.055903 Eh
Sum of electronic and thermal Enthalpies -923.054958 Eh
Sum of electronic and thermal Free Energies -923.123295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.9574 2.1915 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0797 -137.7798 -115.5492 -2.4610 -1.7689 1.8181

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