GENERAL INFO

Title: 000091320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -988.235830361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 0.2632 1.2679 1.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2742 -102.7667 -113.7763 -0.5019 0.2428 -2.7440

JOB |

Energies

Energy Value Units
SCF Done: -988.235677664 Eh
Zero-point correction 0.384322 Eh
Thermal correction to Energy 0.405100 Eh
Thermal correction to Enthalpy 0.406045 Eh
Thermal correction to Gibbs Free Energy 0.331733 Eh
Sum of electronic and zero-point Energies -987.851356 Eh
Sum of electronic and thermal Energies -987.830577 Eh
Sum of electronic and thermal Enthalpies -987.829633 Eh
Sum of electronic and thermal Free Energies -987.903944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1171 0.3197 1.2598 1.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2504 -102.8728 -113.8159 0.4909 0.5285 -2.8689

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