GENERAL INFO

Title: 000134068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68030
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: -1063.24326155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4075 -2.2351 -0.5224 3.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2158 -160.2767 -177.2158 -0.5218 6.3678 13.9700

JOB |

Energies

Energy Value Units
SCF Done: -1063.24327650 Eh
Zero-point correction 0.351665 Eh
Thermal correction to Energy 0.377758 Eh
Thermal correction to Enthalpy 0.378702 Eh
Thermal correction to Gibbs Free Energy 0.289391 Eh
Sum of electronic and zero-point Energies -1062.891612 Eh
Sum of electronic and thermal Energies -1062.865519 Eh
Sum of electronic and thermal Enthalpies -1062.864574 Eh
Sum of electronic and thermal Free Energies -1062.953885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4846 2.9595 0.3216 3.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9323 -158.6784 -169.8976 2.4086 -14.9140 9.2626

Report data Creative Commons License
This HTML file Creative Commons License