GENERAL INFO

Title: 000103984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 Br 1 O 3 Si 1
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: -765.492682636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6410 -0.0329 2.6862 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9705 -72.2671 -90.7224 0.2093 -1.5888 -0.1788

JOB |

Energies

Energy Value Units
SCF Done: -765.492677152 Eh
Zero-point correction 0.208147 Eh
Thermal correction to Energy 0.224675 Eh
Thermal correction to Enthalpy 0.225619 Eh
Thermal correction to Gibbs Free Energy 0.159888 Eh
Sum of electronic and zero-point Energies -765.284530 Eh
Sum of electronic and thermal Energies -765.268002 Eh
Sum of electronic and thermal Enthalpies -765.267058 Eh
Sum of electronic and thermal Free Energies -765.332789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7059 0.0989 2.6194 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6724 -72.2855 -90.6568 0.5766 -1.0795 0.1104

Report data Creative Commons License
This HTML file Creative Commons License