GENERAL INFO

Title: 000269804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2Si
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: -635.326611551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0414 1.5576 0.4949 1.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6811 -62.2320 -61.7188 -0.0867 0.2317 -0.5378

JOB |

Energies

Energy Value Units
SCF Done: -635.326556303 Eh
Zero-point correction 0.190861 Eh
Thermal correction to Energy 0.203747 Eh
Thermal correction to Enthalpy 0.204692 Eh
Thermal correction to Gibbs Free Energy 0.150526 Eh
Sum of electronic and zero-point Energies -635.135695 Eh
Sum of electronic and thermal Energies -635.122809 Eh
Sum of electronic and thermal Enthalpies -635.121865 Eh
Sum of electronic and thermal Free Energies -635.176030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0533 -1.6345 0.0092 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6906 -61.7307 -61.4516 -0.0352 0.2304 0.0106

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