GENERAL INFO

Title: 000169958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102655
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: -967.889245566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0184 0.0016 -0.7911 0.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0844 -117.1036 -116.5073 0.1102 -0.0503 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -967.889199225 Eh
Zero-point correction 0.447100 Eh
Thermal correction to Energy 0.472055 Eh
Thermal correction to Enthalpy 0.472999 Eh
Thermal correction to Gibbs Free Energy 0.390222 Eh
Sum of electronic and zero-point Energies -967.442099 Eh
Sum of electronic and thermal Energies -967.417144 Eh
Sum of electronic and thermal Enthalpies -967.416200 Eh
Sum of electronic and thermal Free Energies -967.498977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0220 0.0056 -0.7910 0.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1012 -117.0862 -116.5883 0.1121 -0.0521 0.0013

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