GENERAL INFO

Title: 000139573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -656.234455681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9473 -1.7998 -0.0033 2.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6128 -67.7218 -71.4815 -0.2304 -0.0018 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -656.234454604 Eh
Zero-point correction 0.187039 Eh
Thermal correction to Energy 0.198694 Eh
Thermal correction to Enthalpy 0.199638 Eh
Thermal correction to Gibbs Free Energy 0.149732 Eh
Sum of electronic and zero-point Energies -656.047416 Eh
Sum of electronic and thermal Energies -656.035761 Eh
Sum of electronic and thermal Enthalpies -656.034816 Eh
Sum of electronic and thermal Free Energies -656.084723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9303 -1.8086 0.0007 2.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0258 -67.7250 -71.4815 -0.8800 0.0007 0.0021

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