GENERAL INFO

Title: 000138080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -678.233159703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2682 0.2370 -0.1609 0.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4631 -72.3148 -75.2709 0.8733 -0.8598 -4.6745

JOB |

Energies

Energy Value Units
SCF Done: -678.233095296 Eh
Zero-point correction 0.207885 Eh
Thermal correction to Energy 0.219668 Eh
Thermal correction to Enthalpy 0.220612 Eh
Thermal correction to Gibbs Free Energy 0.169303 Eh
Sum of electronic and zero-point Energies -678.025211 Eh
Sum of electronic and thermal Energies -678.013427 Eh
Sum of electronic and thermal Enthalpies -678.012483 Eh
Sum of electronic and thermal Free Energies -678.063792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2754 0.2798 -0.0022 0.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3875 -68.8575 -78.6980 -1.1425 0.0269 0.0325

Report data Creative Commons License
This HTML file Creative Commons License