GENERAL INFO

Title: 000138245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 33 N 1 Si 3
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: -1399.09441088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0181 0.0036 -0.6754 0.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6733 -127.6524 -128.8885 0.0038 0.0134 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1399.09436891 Eh
Zero-point correction 0.419181 Eh
Thermal correction to Energy 0.448014 Eh
Thermal correction to Enthalpy 0.448958 Eh
Thermal correction to Gibbs Free Energy 0.359135 Eh
Sum of electronic and zero-point Energies -1398.675188 Eh
Sum of electronic and thermal Energies -1398.646355 Eh
Sum of electronic and thermal Enthalpies -1398.645411 Eh
Sum of electronic and thermal Free Energies -1398.735234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -0.0005 -0.6755 0.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6660 -127.6619 -128.8852 0.0079 -0.0019 -0.0039

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