GENERAL INFO

Title: 000005945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 1 Si 2
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: -1275.94337210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2893 0.0421 0.7570 0.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9173 -121.9372 -127.0965 -4.9629 -0.4910 -1.8515

JOB |

Energies

Energy Value Units
SCF Done: -1275.94324791 Eh
Zero-point correction 0.330754 Eh
Thermal correction to Energy 0.352923 Eh
Thermal correction to Enthalpy 0.353867 Eh
Thermal correction to Gibbs Free Energy 0.276609 Eh
Sum of electronic and zero-point Energies -1275.612494 Eh
Sum of electronic and thermal Energies -1275.590325 Eh
Sum of electronic and thermal Enthalpies -1275.589381 Eh
Sum of electronic and thermal Free Energies -1275.666639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4107 0.1141 -0.6910 0.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9265 -123.3253 -126.7007 4.8525 -1.3441 1.0004

Report data Creative Commons License
This HTML file Creative Commons License