GENERAL INFO

Title: 000076485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 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: -948.964499907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4632 0.0075 -1.6455 1.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0802 -90.5698 -111.3730 0.0144 -5.1405 0.1029

JOB |

Energies

Energy Value Units
SCF Done: -948.964501802 Eh
Zero-point correction 0.356473 Eh
Thermal correction to Energy 0.378833 Eh
Thermal correction to Enthalpy 0.379777 Eh
Thermal correction to Gibbs Free Energy 0.300227 Eh
Sum of electronic and zero-point Energies -948.608028 Eh
Sum of electronic and thermal Energies -948.585669 Eh
Sum of electronic and thermal Enthalpies -948.584725 Eh
Sum of electronic and thermal Free Energies -948.664274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4571 -0.0011 1.6473 1.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8861 -90.5693 -111.4399 0.0118 -4.8170 0.0094

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