GENERAL INFO

Title: 000117544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Br 1 O 2
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: -477.085391650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3960 -2.7160 0.0114 4.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2680 -81.9927 -75.2348 3.5268 0.0276 0.0792

JOB |

Energies

Energy Value Units
SCF Done: -477.085405776 Eh
Zero-point correction 0.218074 Eh
Thermal correction to Energy 0.232327 Eh
Thermal correction to Enthalpy 0.233272 Eh
Thermal correction to Gibbs Free Energy 0.172724 Eh
Sum of electronic and zero-point Energies -476.867332 Eh
Sum of electronic and thermal Energies -476.853078 Eh
Sum of electronic and thermal Enthalpies -476.852134 Eh
Sum of electronic and thermal Free Energies -476.912682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4758 -2.6131 0.0058 4.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2774 -81.6558 -75.2339 0.6184 0.0376 -0.0160

Report data Creative Commons License
This HTML file Creative Commons License