GENERAL INFO

Title: 000076213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -602.377407139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8230 -0.1136 1.2814 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3917 -59.1220 -58.3545 -0.0698 5.4632 1.7046

JOB |

Energies

Energy Value Units
SCF Done: -602.377340059 Eh
Zero-point correction 0.206799 Eh
Thermal correction to Energy 0.220157 Eh
Thermal correction to Enthalpy 0.221101 Eh
Thermal correction to Gibbs Free Energy 0.166779 Eh
Sum of electronic and zero-point Energies -602.170541 Eh
Sum of electronic and thermal Energies -602.157183 Eh
Sum of electronic and thermal Enthalpies -602.156239 Eh
Sum of electronic and thermal Free Energies -602.210561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7933 -0.1015 -1.3235 2.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7213 -58.5994 -59.1820 -0.9663 -5.9389 1.6522

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