GENERAL INFO

Title: 000280794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrO
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: -476.839115341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1545 -0.2756 -0.0664 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4477 -77.6981 -84.0278 -2.4997 0.1345 -1.6122

JOB |

Energies

Energy Value Units
SCF Done: -476.839073881 Eh
Zero-point correction 0.203311 Eh
Thermal correction to Energy 0.216376 Eh
Thermal correction to Enthalpy 0.217320 Eh
Thermal correction to Gibbs Free Energy 0.161837 Eh
Sum of electronic and zero-point Energies -476.635763 Eh
Sum of electronic and thermal Energies -476.622698 Eh
Sum of electronic and thermal Enthalpies -476.621754 Eh
Sum of electronic and thermal Free Energies -476.677237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1716 -0.0864 0.0023 2.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0395 -76.7733 -84.3695 0.9064 -0.0559 0.0229

Report data Creative Commons License
This HTML file Creative Commons License