GENERAL INFO

Title: 000269805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NSi
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: -581.281598013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4731 -1.1204 -0.2745 1.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9777 -60.3859 -58.3364 0.8242 -0.0606 -0.8909

JOB |

Energies

Energy Value Units
SCF Done: -581.281642128 Eh
Zero-point correction 0.196701 Eh
Thermal correction to Energy 0.209202 Eh
Thermal correction to Enthalpy 0.210147 Eh
Thermal correction to Gibbs Free Energy 0.157916 Eh
Sum of electronic and zero-point Energies -581.084941 Eh
Sum of electronic and thermal Energies -581.072440 Eh
Sum of electronic and thermal Enthalpies -581.071495 Eh
Sum of electronic and thermal Free Energies -581.123726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4681 0.8617 -0.7702 1.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9025 -59.3673 -59.3470 0.7306 -0.1851 1.3382

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