GENERAL INFO

Title: 000110400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 1 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: -1031.73905695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 0.9635 -0.6381 1.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1261 -126.4571 -126.7063 -2.5403 -2.9468 -3.8151

JOB |

Energies

Energy Value Units
SCF Done: -1031.73901682 Eh
Zero-point correction 0.468309 Eh
Thermal correction to Energy 0.494526 Eh
Thermal correction to Enthalpy 0.495470 Eh
Thermal correction to Gibbs Free Energy 0.409100 Eh
Sum of electronic and zero-point Energies -1031.270708 Eh
Sum of electronic and thermal Energies -1031.244491 Eh
Sum of electronic and thermal Enthalpies -1031.243547 Eh
Sum of electronic and thermal Free Energies -1031.329917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6011 0.9070 -0.6145 1.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5692 -127.2857 -126.7504 -2.2072 -2.4949 -4.0228

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