GENERAL INFO

Title: 000070199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -912.345823610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 -0.2059 0.0150 0.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8551 -80.0459 -82.9671 0.4470 -0.5173 -0.8832

JOB |

Energies

Energy Value Units
SCF Done: -912.345786577 Eh
Zero-point correction 0.264461 Eh
Thermal correction to Energy 0.281997 Eh
Thermal correction to Enthalpy 0.282941 Eh
Thermal correction to Gibbs Free Energy 0.220406 Eh
Sum of electronic and zero-point Energies -912.081326 Eh
Sum of electronic and thermal Energies -912.063789 Eh
Sum of electronic and thermal Enthalpies -912.062845 Eh
Sum of electronic and thermal Free Energies -912.125381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 0.2024 0.0382 0.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7983 -79.7958 -83.2555 -0.5658 0.1068 -0.0157

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