GENERAL INFO

Title: 000061254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 3 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: -752.709799606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4160 -0.0126 1.6063 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8036 -58.5825 -78.0210 -0.0298 1.9783 0.1536

JOB |

Energies

Energy Value Units
SCF Done: -752.709799358 Eh
Zero-point correction 0.216813 Eh
Thermal correction to Energy 0.231370 Eh
Thermal correction to Enthalpy 0.232314 Eh
Thermal correction to Gibbs Free Energy 0.173563 Eh
Sum of electronic and zero-point Energies -752.492986 Eh
Sum of electronic and thermal Energies -752.478430 Eh
Sum of electronic and thermal Enthalpies -752.477485 Eh
Sum of electronic and thermal Free Energies -752.536236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4153 -0.0040 1.6066 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7767 -58.5823 -78.1202 -0.0729 1.9380 0.0168

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