GENERAL INFO

Title: 000022587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -955.666809383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4658 1.3542 0.0555 1.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7529 -120.4395 -117.0007 6.3768 0.2727 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -955.666809391 Eh
Zero-point correction 0.458236 Eh
Thermal correction to Energy 0.484193 Eh
Thermal correction to Enthalpy 0.485138 Eh
Thermal correction to Gibbs Free Energy 0.398019 Eh
Sum of electronic and zero-point Energies -955.208574 Eh
Sum of electronic and thermal Energies -955.182616 Eh
Sum of electronic and thermal Enthalpies -955.181672 Eh
Sum of electronic and thermal Free Energies -955.268791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4755 -1.3510 0.0514 1.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0247 -120.5885 -117.0010 5.7904 -0.2305 0.0220

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