GENERAL INFO

Title: 000069626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 O 4 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: -1220.40844310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0012 0.0001 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5101 -129.6636 -146.4242 0.0011 -0.0115 -0.0531

JOB |

Energies

Energy Value Units
SCF Done: -1220.40844334 Eh
Zero-point correction 0.500107 Eh
Thermal correction to Energy 0.530401 Eh
Thermal correction to Enthalpy 0.531346 Eh
Thermal correction to Gibbs Free Energy 0.434523 Eh
Sum of electronic and zero-point Energies -1219.908337 Eh
Sum of electronic and thermal Energies -1219.878042 Eh
Sum of electronic and thermal Enthalpies -1219.877098 Eh
Sum of electronic and thermal Free Energies -1219.973920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0012 -0.0001 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5101 -129.6634 -146.4243 -0.0011 0.0003 0.0125

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