GENERAL INFO

Title: 000004475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Br 1 N 3 O 3
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: -1331.71437306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5226 -2.2458 -2.9231 5.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5971 -176.2722 -187.0431 -9.3802 4.2472 -1.8343

JOB |

Energies

Energy Value Units
SCF Done: -1331.71439912 Eh
Zero-point correction 0.454603 Eh
Thermal correction to Energy 0.482675 Eh
Thermal correction to Enthalpy 0.483619 Eh
Thermal correction to Gibbs Free Energy 0.392653 Eh
Sum of electronic and zero-point Energies -1331.259796 Eh
Sum of electronic and thermal Energies -1331.231725 Eh
Sum of electronic and thermal Enthalpies -1331.230780 Eh
Sum of electronic and thermal Free Energies -1331.321746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7656 3.5068 2.7476 5.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3723 -176.6611 -187.5475 1.9320 -4.6525 -5.4409

Report data Creative Commons License
This HTML file Creative Commons License