GENERAL INFO

Title: 000262874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24Si
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: -684.246810864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 0.0063 0.0002 0.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0055 -81.9169 -80.5182 0.1169 0.0060 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -684.246810735 Eh
Zero-point correction 0.313954 Eh
Thermal correction to Energy 0.331784 Eh
Thermal correction to Enthalpy 0.332728 Eh
Thermal correction to Gibbs Free Energy 0.267080 Eh
Sum of electronic and zero-point Energies -683.932857 Eh
Sum of electronic and thermal Energies -683.915027 Eh
Sum of electronic and thermal Enthalpies -683.914083 Eh
Sum of electronic and thermal Free Energies -683.979731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0691 0.0062 0.0000 0.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9694 -81.9164 -80.5182 -0.1128 -0.0005 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License