GENERAL INFO

Title: 000136916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69206
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: -1200.72049366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2797 0.0000 0.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8885 -114.0311 -126.2965 -0.0006 -6.8673 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1200.72047716 Eh
Zero-point correction 0.326943 Eh
Thermal correction to Energy 0.348842 Eh
Thermal correction to Enthalpy 0.349786 Eh
Thermal correction to Gibbs Free Energy 0.274488 Eh
Sum of electronic and zero-point Energies -1200.393534 Eh
Sum of electronic and thermal Energies -1200.371635 Eh
Sum of electronic and thermal Enthalpies -1200.370691 Eh
Sum of electronic and thermal Free Energies -1200.445990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2797 0.0000 0.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7692 -114.1954 -126.4163 0.0010 -6.8103 0.0008

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