GENERAL INFO

Title: 000015772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 O 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: -563.157712360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5244 -1.4265 0.0026 1.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8161 -54.0026 -53.0992 1.6587 -0.0022 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -563.157728712 Eh
Zero-point correction 0.179092 Eh
Thermal correction to Energy 0.191185 Eh
Thermal correction to Enthalpy 0.192129 Eh
Thermal correction to Gibbs Free Energy 0.140703 Eh
Sum of electronic and zero-point Energies -562.978636 Eh
Sum of electronic and thermal Energies -562.966544 Eh
Sum of electronic and thermal Enthalpies -562.965599 Eh
Sum of electronic and thermal Free Energies -563.017025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5767 -1.4060 0.0005 1.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0978 -53.9681 -53.0990 2.0155 0.0000 0.0004

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