GENERAL INFO

Title: 000041538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Br 2 O 3
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: -1063.24388847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6989 -0.4588 -1.6472 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2522 -167.6265 -168.8372 0.0432 17.2516 7.1441

JOB |

Energies

Energy Value Units
SCF Done: -1063.24386473 Eh
Zero-point correction 0.351407 Eh
Thermal correction to Energy 0.377584 Eh
Thermal correction to Enthalpy 0.378528 Eh
Thermal correction to Gibbs Free Energy 0.286895 Eh
Sum of electronic and zero-point Energies -1062.892458 Eh
Sum of electronic and thermal Energies -1062.866280 Eh
Sum of electronic and thermal Enthalpies -1062.865336 Eh
Sum of electronic and thermal Free Energies -1062.956969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9128 -1.1264 -0.1701 4.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4256 -160.4138 -166.6954 -4.3145 9.3171 -5.8865

Report data Creative Commons License
This HTML file Creative Commons License