GENERAL INFO

Title: 000139797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -642.551191068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5418 -0.0035 -0.0004 0.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3140 -71.9977 -71.9946 -0.0001 0.0031 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -642.551183636 Eh
Zero-point correction 0.239853 Eh
Thermal correction to Energy 0.255666 Eh
Thermal correction to Enthalpy 0.256611 Eh
Thermal correction to Gibbs Free Energy 0.196465 Eh
Sum of electronic and zero-point Energies -642.311330 Eh
Sum of electronic and thermal Energies -642.295517 Eh
Sum of electronic and thermal Enthalpies -642.294573 Eh
Sum of electronic and thermal Free Energies -642.354718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 0.0013 0.0029 0.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0587 -71.9970 -71.9955 0.0022 0.0010 -0.0028

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