GENERAL INFO

Title: 000137014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1200.71980474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1841 0.2270 0.0874 0.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0922 -119.2443 -122.7672 -3.6220 -1.5176 -3.5060

JOB |

Energies

Energy Value Units
SCF Done: -1200.71971690 Eh
Zero-point correction 0.326514 Eh
Thermal correction to Energy 0.347671 Eh
Thermal correction to Enthalpy 0.348616 Eh
Thermal correction to Gibbs Free Energy 0.275361 Eh
Sum of electronic and zero-point Energies -1200.393203 Eh
Sum of electronic and thermal Energies -1200.372045 Eh
Sum of electronic and thermal Enthalpies -1200.371101 Eh
Sum of electronic and thermal Free Energies -1200.444356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1404 0.2635 -0.0615 0.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9032 -121.3588 -121.9904 3.1310 -0.5445 3.8835

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