GENERAL INFO

Title: 000140302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 23 N 1 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: -951.609392459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.0084 0.2926 0.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5631 -89.6942 -85.9347 -0.7809 0.4655 1.0124

JOB |

Energies

Energy Value Units
SCF Done: -951.609432833 Eh
Zero-point correction 0.293477 Eh
Thermal correction to Energy 0.313066 Eh
Thermal correction to Enthalpy 0.314010 Eh
Thermal correction to Gibbs Free Energy 0.245753 Eh
Sum of electronic and zero-point Energies -951.315956 Eh
Sum of electronic and thermal Energies -951.296367 Eh
Sum of electronic and thermal Enthalpies -951.295423 Eh
Sum of electronic and thermal Free Energies -951.363680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 -0.1089 0.2723 0.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3719 -90.1095 -85.7313 -0.2039 0.2189 -0.4426

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