GENERAL INFO

Title: 000221319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16BrNO5
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: -1138.25706512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7201 -3.3972 7.1871 7.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8483 -148.8989 -157.0274 -0.5642 -8.3024 1.7272

JOB |

Energies

Energy Value Units
SCF Done: -1138.25697332 Eh
Zero-point correction 0.303125 Eh
Thermal correction to Energy 0.327126 Eh
Thermal correction to Enthalpy 0.328070 Eh
Thermal correction to Gibbs Free Energy 0.245095 Eh
Sum of electronic and zero-point Energies -1137.953848 Eh
Sum of electronic and thermal Energies -1137.929847 Eh
Sum of electronic and thermal Enthalpies -1137.928903 Eh
Sum of electronic and thermal Free Energies -1138.011879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6261 -3.1793 7.2951 7.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7061 -148.5763 -152.7599 -6.1815 4.5162 0.3501

Report data Creative Commons License
This HTML file Creative Commons License