GENERAL INFO

Title: 000182724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 2 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: -1028.41698129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4348 0.1201 -2.8082 3.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4940 -113.8703 -124.3474 0.2825 7.8593 2.1132

JOB |

Energies

Energy Value Units
SCF Done: -1028.41685431 Eh
Zero-point correction 0.418026 Eh
Thermal correction to Energy 0.441618 Eh
Thermal correction to Enthalpy 0.442562 Eh
Thermal correction to Gibbs Free Energy 0.364750 Eh
Sum of electronic and zero-point Energies -1027.998828 Eh
Sum of electronic and thermal Energies -1027.975236 Eh
Sum of electronic and thermal Enthalpies -1027.974292 Eh
Sum of electronic and thermal Free Energies -1028.052104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4822 -0.6365 2.6941 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8334 -114.8733 -123.1743 1.9888 -8.0587 4.0861

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