GENERAL INFO

Title: 000246351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN2O4
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: -885.308557851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4002 -6.8660 0.0717 6.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7271 -135.3013 -122.6921 -9.4243 0.1920 0.1436

JOB |

Energies

Energy Value Units
SCF Done: -885.308512971 Eh
Zero-point correction 0.192171 Eh
Thermal correction to Energy 0.209177 Eh
Thermal correction to Enthalpy 0.210122 Eh
Thermal correction to Gibbs Free Energy 0.146705 Eh
Sum of electronic and zero-point Energies -885.116342 Eh
Sum of electronic and thermal Energies -885.099336 Eh
Sum of electronic and thermal Enthalpies -885.098391 Eh
Sum of electronic and thermal Free Energies -885.161808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6059 6.6883 -0.0013 6.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3015 -134.1128 -122.6890 -0.4865 0.0028 -0.0037

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