GENERAL INFO

Title: 000259630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20OSi
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: -794.985399499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 -0.7667 0.6508 1.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5676 -89.7502 -90.7056 -2.6200 -1.7772 2.2064

JOB |

Energies

Energy Value Units
SCF Done: -794.985364340 Eh
Zero-point correction 0.277943 Eh
Thermal correction to Energy 0.295515 Eh
Thermal correction to Enthalpy 0.296459 Eh
Thermal correction to Gibbs Free Energy 0.230683 Eh
Sum of electronic and zero-point Energies -794.707421 Eh
Sum of electronic and thermal Energies -794.689849 Eh
Sum of electronic and thermal Enthalpies -794.688905 Eh
Sum of electronic and thermal Free Energies -794.754681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8931 -0.4737 0.7371 1.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4156 -87.6067 -90.7523 -2.9533 -1.1006 2.4004

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