GENERAL INFO

Title: 000197605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Br 2 N 5 O 4
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: -1223.30787681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6143 2.2919 2.5463 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3104 -172.6891 -185.8566 -8.0598 11.9960 -0.4034

JOB |

Energies

Energy Value Units
SCF Done: -1223.30787923 Eh
Zero-point correction 0.388041 Eh
Thermal correction to Energy 0.416930 Eh
Thermal correction to Enthalpy 0.417875 Eh
Thermal correction to Gibbs Free Energy 0.325902 Eh
Sum of electronic and zero-point Energies -1222.919838 Eh
Sum of electronic and thermal Energies -1222.890949 Eh
Sum of electronic and thermal Enthalpies -1222.890005 Eh
Sum of electronic and thermal Free Energies -1222.981978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6095 2.3492 2.4947 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8670 -175.7942 -188.0615 -4.2216 9.4333 1.7533

Report data Creative Commons License
This HTML file Creative Commons License