GENERAL INFO

Title: 000070443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 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: -919.740641885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9360 -120.9423 -121.2650 0.0000 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -919.740642097 Eh
Zero-point correction 0.482436 Eh
Thermal correction to Energy 0.508381 Eh
Thermal correction to Enthalpy 0.509325 Eh
Thermal correction to Gibbs Free Energy 0.421775 Eh
Sum of electronic and zero-point Energies -919.258206 Eh
Sum of electronic and thermal Energies -919.232261 Eh
Sum of electronic and thermal Enthalpies -919.231317 Eh
Sum of electronic and thermal Free Energies -919.318867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9423 -120.9360 -121.2650 0.0000 -0.0002 -0.0003

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