GENERAL INFO

Title: 000077382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 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: -659.837520888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0801 -0.0518 -0.0248 0.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1964 -71.2180 -73.3426 -0.2474 0.9915 0.0444

JOB |

Energies

Energy Value Units
SCF Done: -659.837535495 Eh
Zero-point correction 0.255820 Eh
Thermal correction to Energy 0.268646 Eh
Thermal correction to Enthalpy 0.269590 Eh
Thermal correction to Gibbs Free Energy 0.217406 Eh
Sum of electronic and zero-point Energies -659.581715 Eh
Sum of electronic and thermal Energies -659.568889 Eh
Sum of electronic and thermal Enthalpies -659.567945 Eh
Sum of electronic and thermal Free Energies -659.620129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 0.0522 0.0268 0.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2758 -71.2155 -73.2371 0.2058 -1.1060 -0.0373

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