GENERAL INFO

Title: 000133486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -697.792479871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7912 0.8215 0.9335 1.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3472 -76.3994 -78.5977 0.0915 2.3817 -1.8192

JOB |

Energies

Energy Value Units
SCF Done: -697.792453995 Eh
Zero-point correction 0.255516 Eh
Thermal correction to Energy 0.272505 Eh
Thermal correction to Enthalpy 0.273449 Eh
Thermal correction to Gibbs Free Energy 0.209080 Eh
Sum of electronic and zero-point Energies -697.536938 Eh
Sum of electronic and thermal Energies -697.519949 Eh
Sum of electronic and thermal Enthalpies -697.519005 Eh
Sum of electronic and thermal Free Energies -697.583374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7848 -0.7425 -1.0018 1.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0994 -76.0993 -78.9316 -0.2545 -2.8623 -1.6292

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