GENERAL INFO

Title: 000289632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NOSi
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: -656.423740421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6809 -0.4558 -0.2364 0.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3529 -62.3540 -64.1015 -2.1882 -1.2219 1.6682

JOB |

Energies

Energy Value Units
SCF Done: -656.423718915 Eh
Zero-point correction 0.199672 Eh
Thermal correction to Energy 0.213744 Eh
Thermal correction to Enthalpy 0.214688 Eh
Thermal correction to Gibbs Free Energy 0.159225 Eh
Sum of electronic and zero-point Energies -656.224047 Eh
Sum of electronic and thermal Energies -656.209975 Eh
Sum of electronic and thermal Enthalpies -656.209031 Eh
Sum of electronic and thermal Free Energies -656.264494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6622 -0.5333 0.0637 0.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7361 -61.3727 -64.9256 2.3406 -0.4393 -0.8358

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