GENERAL INFO

Title: 000231775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Br2O3
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: -949.107437396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.1134 0.0030 2.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9194 -156.1446 -152.9375 0.0602 -9.7836 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -949.107441289 Eh
Zero-point correction 0.337676 Eh
Thermal correction to Energy 0.361525 Eh
Thermal correction to Enthalpy 0.362469 Eh
Thermal correction to Gibbs Free Energy 0.276545 Eh
Sum of electronic and zero-point Energies -948.769765 Eh
Sum of electronic and thermal Energies -948.745917 Eh
Sum of electronic and thermal Enthalpies -948.744973 Eh
Sum of electronic and thermal Free Energies -948.830896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -2.1134 -0.0016 2.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6936 -159.9600 -153.1642 0.0025 10.4527 0.0061

Report data Creative Commons License
This HTML file Creative Commons License