GENERAL INFO

Title: 000079204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 O 3 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: -713.458238214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 -0.0434 1.7076 1.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1438 -52.1310 -71.0507 0.0695 -1.3423 -0.1603

JOB |

Energies

Energy Value Units
SCF Done: -713.458194572 Eh
Zero-point correction 0.189043 Eh
Thermal correction to Energy 0.203047 Eh
Thermal correction to Enthalpy 0.203992 Eh
Thermal correction to Gibbs Free Energy 0.146667 Eh
Sum of electronic and zero-point Energies -713.269152 Eh
Sum of electronic and thermal Energies -713.255147 Eh
Sum of electronic and thermal Enthalpies -713.254203 Eh
Sum of electronic and thermal Free Energies -713.311527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0207 -0.0560 1.7067 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0912 -52.2614 -71.0829 0.8125 -1.6913 0.1842

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