GENERAL INFO

Title: 000144348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: -950.355712324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.2128 -0.6155 0.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1226 -83.7513 -88.0813 0.0005 0.0001 -0.6711

JOB |

Energies

Energy Value Units
SCF Done: -950.355710192 Eh
Zero-point correction 0.272330 Eh
Thermal correction to Energy 0.289595 Eh
Thermal correction to Enthalpy 0.290539 Eh
Thermal correction to Gibbs Free Energy 0.228538 Eh
Sum of electronic and zero-point Energies -950.083380 Eh
Sum of electronic and thermal Energies -950.066115 Eh
Sum of electronic and thermal Enthalpies -950.065171 Eh
Sum of electronic and thermal Free Energies -950.127172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2052 -0.6181 0.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1226 -83.7243 -88.0656 -0.0001 0.0002 -0.7897

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