GENERAL INFO

Title: 000137466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -406.081931803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3234 1.5588 0.0000 1.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2957 -29.3087 -28.4410 -0.5609 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -406.081916619 Eh
Zero-point correction 0.064532 Eh
Thermal correction to Energy 0.069829 Eh
Thermal correction to Enthalpy 0.070773 Eh
Thermal correction to Gibbs Free Energy 0.037066 Eh
Sum of electronic and zero-point Energies -406.017385 Eh
Sum of electronic and thermal Energies -406.012088 Eh
Sum of electronic and thermal Enthalpies -406.011144 Eh
Sum of electronic and thermal Free Energies -406.044851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2674 1.5696 0.0000 1.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1493 -29.6024 -28.4412 1.2787 -0.0001 0.0000

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