GENERAL INFO

Title: 000163012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -718.933241509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 2.7896 -0.1045 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2533 -84.5367 -76.5600 3.4002 -0.0995 0.3776

JOB |

Energies

Energy Value Units
SCF Done: -718.933250541 Eh
Zero-point correction 0.267104 Eh
Thermal correction to Energy 0.283463 Eh
Thermal correction to Enthalpy 0.284407 Eh
Thermal correction to Gibbs Free Energy 0.222465 Eh
Sum of electronic and zero-point Energies -718.666146 Eh
Sum of electronic and thermal Energies -718.649787 Eh
Sum of electronic and thermal Enthalpies -718.648843 Eh
Sum of electronic and thermal Free Energies -718.710786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2775 -2.7896 -0.0049 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3175 -84.8949 -76.5431 2.7493 -0.0072 -0.0204

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