GENERAL INFO

Title: 000130851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Br 1 N 2 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: -1158.92176875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7221 -5.2294 -0.9773 5.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7301 -166.3232 -164.9799 15.3412 10.6190 -0.9776

JOB |

Energies

Energy Value Units
SCF Done: -1158.92169742 Eh
Zero-point correction 0.370854 Eh
Thermal correction to Energy 0.393920 Eh
Thermal correction to Enthalpy 0.394864 Eh
Thermal correction to Gibbs Free Energy 0.318132 Eh
Sum of electronic and zero-point Energies -1158.550843 Eh
Sum of electronic and thermal Energies -1158.527777 Eh
Sum of electronic and thermal Enthalpies -1158.526833 Eh
Sum of electronic and thermal Free Energies -1158.603566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6096 5.3086 -0.5136 5.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5431 -173.0067 -165.9644 -16.3374 -3.6212 -2.8059

Report data Creative Commons License
This HTML file Creative Commons License