GENERAL INFO

Title: 000230166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22Br2O4
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: -949.307882828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3377 3.4857 1.9739 4.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6407 -155.5043 -149.7455 -5.6713 -3.5008 6.8072

JOB |

Energies

Energy Value Units
SCF Done: -949.307753700 Eh
Zero-point correction 0.350290 Eh
Thermal correction to Energy 0.374669 Eh
Thermal correction to Enthalpy 0.375613 Eh
Thermal correction to Gibbs Free Energy 0.289930 Eh
Sum of electronic and zero-point Energies -948.957464 Eh
Sum of electronic and thermal Energies -948.933084 Eh
Sum of electronic and thermal Enthalpies -948.932140 Eh
Sum of electronic and thermal Free Energies -949.017823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 3.7330 -1.4879 4.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7676 -147.3862 -151.2640 5.7582 -0.8536 -8.9429

Report data Creative Commons License
This HTML file Creative Commons License