GENERAL INFO

Title: 000085403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 33 N 3 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: -967.879907958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.0136 0.5413 0.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2753 -116.2733 -115.1786 -0.0002 0.0241 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -967.879914971 Eh
Zero-point correction 0.449672 Eh
Thermal correction to Energy 0.474313 Eh
Thermal correction to Enthalpy 0.475257 Eh
Thermal correction to Gibbs Free Energy 0.392106 Eh
Sum of electronic and zero-point Energies -967.430243 Eh
Sum of electronic and thermal Energies -967.405602 Eh
Sum of electronic and thermal Enthalpies -967.404658 Eh
Sum of electronic and thermal Free Energies -967.487809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0141 -0.5414 0.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2751 -116.2729 -115.4079 -0.0014 -0.0078 -0.0293

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