GENERAL INFO

Title: 000130296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Br 2 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: -797.894058419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3627 -1.3460 3.1725 3.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1268 -138.1488 -139.2007 5.2186 -12.3507 1.2164

JOB |

Energies

Energy Value Units
SCF Done: -797.893877741 Eh
Zero-point correction 0.323247 Eh
Thermal correction to Energy 0.343120 Eh
Thermal correction to Enthalpy 0.344064 Eh
Thermal correction to Gibbs Free Energy 0.274938 Eh
Sum of electronic and zero-point Energies -797.570630 Eh
Sum of electronic and thermal Energies -797.550758 Eh
Sum of electronic and thermal Enthalpies -797.549814 Eh
Sum of electronic and thermal Free Energies -797.618939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2358 3.4562 0.0570 3.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9282 -135.6682 -137.6380 13.0005 1.8648 -0.4567

Report data Creative Commons License
This HTML file Creative Commons License