GENERAL INFO

Title: 000143829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -675.137621940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6410 0.0353 -0.0060 0.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6419 -57.8944 -64.7985 0.0960 -0.1852 5.0479

JOB |

Energies

Energy Value Units
SCF Done: -675.137588551 Eh
Zero-point correction 0.169748 Eh
Thermal correction to Energy 0.181713 Eh
Thermal correction to Enthalpy 0.182657 Eh
Thermal correction to Gibbs Free Energy 0.130678 Eh
Sum of electronic and zero-point Energies -674.967841 Eh
Sum of electronic and thermal Energies -674.955875 Eh
Sum of electronic and thermal Enthalpies -674.954931 Eh
Sum of electronic and thermal Free Energies -675.006910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6421 0.0146 -0.0051 0.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7818 -58.5064 -64.1918 0.0085 -0.0197 5.4173

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