GENERAL INFO

Title: 000079696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -599.932971363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5050 -1.6549 0.0013 2.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7599 -56.9454 -57.7565 -0.4163 -0.0018 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -599.932978840 Eh
Zero-point correction 0.159960 Eh
Thermal correction to Energy 0.172655 Eh
Thermal correction to Enthalpy 0.173599 Eh
Thermal correction to Gibbs Free Energy 0.120226 Eh
Sum of electronic and zero-point Energies -599.773019 Eh
Sum of electronic and thermal Energies -599.760324 Eh
Sum of electronic and thermal Enthalpies -599.759380 Eh
Sum of electronic and thermal Free Energies -599.812753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5548 -1.6080 0.0006 2.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8824 -57.0073 -57.7563 0.3847 -0.0028 0.0008

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