GENERAL INFO

Title: 000139419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -598.757122000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1602 -0.0003 -0.1986 0.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1511 -58.7371 -54.9230 0.0008 0.1957 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -598.757124791 Eh
Zero-point correction 0.140608 Eh
Thermal correction to Energy 0.150426 Eh
Thermal correction to Enthalpy 0.151370 Eh
Thermal correction to Gibbs Free Energy 0.104896 Eh
Sum of electronic and zero-point Energies -598.616517 Eh
Sum of electronic and thermal Energies -598.606699 Eh
Sum of electronic and thermal Enthalpies -598.605755 Eh
Sum of electronic and thermal Free Energies -598.652229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 -0.0001 0.2028 0.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0518 -58.7371 -54.9417 -0.0001 -0.0146 -0.0028

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