GENERAL INFO

Title: 000222032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C34H14Br2O2
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: -1479.42406101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.3902 -0.0005 6.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.4482 -212.3501 -242.2086 0.0006 0.0046 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1479.42406101 Eh
Zero-point correction 0.366841 Eh
Thermal correction to Energy 0.393915 Eh
Thermal correction to Enthalpy 0.394860 Eh
Thermal correction to Gibbs Free Energy 0.307631 Eh
Sum of electronic and zero-point Energies -1479.057220 Eh
Sum of electronic and thermal Energies -1479.030146 Eh
Sum of electronic and thermal Enthalpies -1479.029201 Eh
Sum of electronic and thermal Free Energies -1479.116430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.3902 0.0005 6.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.4483 -214.3359 -242.2086 0.0000 0.0046 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License