GENERAL INFO

Title: 000293154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21BrN2O6
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: -1232.94217166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8103 -0.0507 -1.6571 2.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1255 -175.6875 -168.0958 18.3556 -1.6372 -6.3525

JOB |

Energies

Energy Value Units
SCF Done: -1232.94226252 Eh
Zero-point correction 0.361225 Eh
Thermal correction to Energy 0.387709 Eh
Thermal correction to Enthalpy 0.388653 Eh
Thermal correction to Gibbs Free Energy 0.301680 Eh
Sum of electronic and zero-point Energies -1232.581037 Eh
Sum of electronic and thermal Energies -1232.554553 Eh
Sum of electronic and thermal Enthalpies -1232.553609 Eh
Sum of electronic and thermal Free Energies -1232.640582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8612 0.0635 1.5992 2.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0057 -170.0442 -170.4368 -18.7959 1.9670 8.0136

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