GENERAL INFO

Title: 000143502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -755.800494819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2875 0.9240 0.0153 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4877 -81.9257 -82.6095 -2.1593 -0.5802 0.3019

JOB |

Energies

Energy Value Units
SCF Done: -755.800522439 Eh
Zero-point correction 0.255035 Eh
Thermal correction to Energy 0.269577 Eh
Thermal correction to Enthalpy 0.270521 Eh
Thermal correction to Gibbs Free Energy 0.213131 Eh
Sum of electronic and zero-point Energies -755.545488 Eh
Sum of electronic and thermal Energies -755.530946 Eh
Sum of electronic and thermal Enthalpies -755.530001 Eh
Sum of electronic and thermal Free Energies -755.587392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2954 0.5010 0.7621 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2004 -82.2176 -82.1615 1.4647 1.3929 0.4463

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