GENERAL INFO

Title: 000260887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20OSi
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: -718.926146589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9978 -0.8049 -1.0221 1.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2050 -76.8944 -77.9669 1.8951 0.8051 -0.7282

JOB |

Energies

Energy Value Units
SCF Done: -718.926152770 Eh
Zero-point correction 0.270729 Eh
Thermal correction to Energy 0.285839 Eh
Thermal correction to Enthalpy 0.286783 Eh
Thermal correction to Gibbs Free Energy 0.228783 Eh
Sum of electronic and zero-point Energies -718.655424 Eh
Sum of electronic and thermal Energies -718.640314 Eh
Sum of electronic and thermal Enthalpies -718.639370 Eh
Sum of electronic and thermal Free Energies -718.697369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0018 0.7919 -1.0287 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5585 -76.8648 -77.9752 2.0130 -1.0332 0.6711

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