GENERAL INFO

Title: 000284135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20OSi
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: -680.898342787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3442 0.0171 -1.4108 1.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4204 -72.6392 -73.7472 -0.0042 2.3317 0.0262

JOB |

Energies

Energy Value Units
SCF Done: -680.898342405 Eh
Zero-point correction 0.263934 Eh
Thermal correction to Energy 0.280025 Eh
Thermal correction to Enthalpy 0.280969 Eh
Thermal correction to Gibbs Free Energy 0.219007 Eh
Sum of electronic and zero-point Energies -680.634409 Eh
Sum of electronic and thermal Energies -680.618318 Eh
Sum of electronic and thermal Enthalpies -680.617373 Eh
Sum of electronic and thermal Free Energies -680.679335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 0.0068 -1.4099 1.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4700 -72.6389 -73.8266 0.0048 2.4291 0.0122

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