GENERAL INFO

Title: 000038404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 2 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: -1191.05858248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0403 0.2496 -0.6824 0.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6326 -193.0012 -182.6814 -6.3448 1.4335 1.7182

JOB |

Energies

Energy Value Units
SCF Done: -1191.05866330 Eh
Zero-point correction 0.395853 Eh
Thermal correction to Energy 0.424967 Eh
Thermal correction to Enthalpy 0.425911 Eh
Thermal correction to Gibbs Free Energy 0.330625 Eh
Sum of electronic and zero-point Energies -1190.662811 Eh
Sum of electronic and thermal Energies -1190.633696 Eh
Sum of electronic and thermal Enthalpies -1190.632752 Eh
Sum of electronic and thermal Free Energies -1190.728038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0449 0.1860 -0.7019 0.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8761 -188.5369 -187.9853 -1.2395 -4.5049 -6.1051

Report data Creative Commons License
This HTML file Creative Commons License