GENERAL INFO

Title: 000079317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -1065.54175745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 1.2059 0.3505 1.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9989 -114.7427 -119.5443 1.4606 0.2899 -2.1140

JOB |

Energies

Energy Value Units
SCF Done: -1065.54178199 Eh
Zero-point correction 0.413878 Eh
Thermal correction to Energy 0.439789 Eh
Thermal correction to Enthalpy 0.440733 Eh
Thermal correction to Gibbs Free Energy 0.357901 Eh
Sum of electronic and zero-point Energies -1065.127904 Eh
Sum of electronic and thermal Energies -1065.101993 Eh
Sum of electronic and thermal Enthalpies -1065.101049 Eh
Sum of electronic and thermal Free Energies -1065.183880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 1.0726 -0.0819 1.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1334 -117.0384 -118.2164 -0.2511 -2.3275 2.2207

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