GENERAL INFO

Title: 000051764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Br 2 N 2 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: -983.548999341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3860 2.6884 -1.4204 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0621 -153.2332 -155.1770 4.4780 4.2975 1.1164

JOB |

Energies

Energy Value Units
SCF Done: -983.548954537 Eh
Zero-point correction 0.357023 Eh
Thermal correction to Energy 0.382857 Eh
Thermal correction to Enthalpy 0.383801 Eh
Thermal correction to Gibbs Free Energy 0.295594 Eh
Sum of electronic and zero-point Energies -983.191932 Eh
Sum of electronic and thermal Energies -983.166097 Eh
Sum of electronic and thermal Enthalpies -983.165153 Eh
Sum of electronic and thermal Free Energies -983.253360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4974 2.3755 1.7500 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4207 -153.8516 -155.4627 -7.2342 1.9343 -0.8660

Report data Creative Commons License
This HTML file Creative Commons License