GENERAL INFO

Title: 000082183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -751.506616867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9218 -0.6456 -0.1382 2.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9871 -66.4200 -71.4037 -1.9669 4.6329 -0.3026

JOB |

Energies

Energy Value Units
SCF Done: -751.506545007 Eh
Zero-point correction 0.197923 Eh
Thermal correction to Energy 0.210429 Eh
Thermal correction to Enthalpy 0.211373 Eh
Thermal correction to Gibbs Free Energy 0.160008 Eh
Sum of electronic and zero-point Energies -751.308622 Eh
Sum of electronic and thermal Energies -751.296116 Eh
Sum of electronic and thermal Enthalpies -751.295172 Eh
Sum of electronic and thermal Free Energies -751.346537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9337 0.5713 -0.2539 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1692 -66.3600 -70.4273 -1.4502 -5.3622 1.1213

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