GENERAL INFO

Title: 000265988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12BrNO6
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: -1249.12996395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8617 1.8967 0.4570 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4240 -167.0082 -164.0095 19.6926 3.9433 -0.2313

JOB |

Energies

Energy Value Units
SCF Done: -1249.12991265 Eh
Zero-point correction 0.269945 Eh
Thermal correction to Energy 0.292306 Eh
Thermal correction to Enthalpy 0.293250 Eh
Thermal correction to Gibbs Free Energy 0.215189 Eh
Sum of electronic and zero-point Energies -1248.859968 Eh
Sum of electronic and thermal Energies -1248.837607 Eh
Sum of electronic and thermal Enthalpies -1248.836662 Eh
Sum of electronic and thermal Free Energies -1248.914724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1213 -1.4932 0.1506 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1964 -161.6581 -164.0210 26.1869 0.3903 0.1773

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