GENERAL INFO

Title: 000076479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 34 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: -1105.96800946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4574 -0.1832 -1.6798 1.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1521 -116.4612 -137.9349 0.6984 8.7506 -2.2806

JOB |

Energies

Energy Value Units
SCF Done: -1105.96796114 Eh
Zero-point correction 0.467739 Eh
Thermal correction to Energy 0.496679 Eh
Thermal correction to Enthalpy 0.497623 Eh
Thermal correction to Gibbs Free Energy 0.398853 Eh
Sum of electronic and zero-point Energies -1105.500223 Eh
Sum of electronic and thermal Energies -1105.471282 Eh
Sum of electronic and thermal Enthalpies -1105.470338 Eh
Sum of electronic and thermal Free Energies -1105.569109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4536 -0.0400 1.6897 1.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8837 -116.2418 -138.2112 0.4935 -8.3223 0.6491

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