GENERAL INFO

Title: 000292985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrNO7
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: -1249.26865589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0194 0.0064 1.3142 1.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0301 -186.8637 -153.8586 3.9929 -12.2525 -4.8588

JOB |

Energies

Energy Value Units
SCF Done: -1249.26860004 Eh
Zero-point correction 0.282439 Eh
Thermal correction to Energy 0.307427 Eh
Thermal correction to Enthalpy 0.308371 Eh
Thermal correction to Gibbs Free Energy 0.225126 Eh
Sum of electronic and zero-point Energies -1248.986161 Eh
Sum of electronic and thermal Energies -1248.961173 Eh
Sum of electronic and thermal Enthalpies -1248.960229 Eh
Sum of electronic and thermal Free Energies -1249.043474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2161 -1.0474 -0.4367 1.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2060 -147.0962 -186.4613 -18.3800 3.7280 4.8751

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