GENERAL INFO

Title: 000113256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Br 1 N 6 O 5
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: -1568.13154033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5451 1.2554 -0.8403 13.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3623 -206.4388 -207.2714 4.7250 1.2865 -1.5881

JOB |

Energies

Energy Value Units
SCF Done: -1568.13152798 Eh
Zero-point correction 0.430483 Eh
Thermal correction to Energy 0.463650 Eh
Thermal correction to Enthalpy 0.464594 Eh
Thermal correction to Gibbs Free Energy 0.357930 Eh
Sum of electronic and zero-point Energies -1567.701044 Eh
Sum of electronic and thermal Energies -1567.667878 Eh
Sum of electronic and thermal Enthalpies -1567.666934 Eh
Sum of electronic and thermal Free Energies -1567.773598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4668 -1.8421 1.0042 13.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4110 -208.6205 -205.8579 2.2370 2.7126 -1.0646

Report data Creative Commons License
This HTML file Creative Commons License