GENERAL INFO

Title: 000286940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18OSi
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: -793.893142828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3136 -0.7627 1.0360 1.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3216 -87.4677 -88.1280 0.8780 -1.9540 -2.7106

JOB |

Energies

Energy Value Units
SCF Done: -793.893105158 Eh
Zero-point correction 0.258374 Eh
Thermal correction to Energy 0.275197 Eh
Thermal correction to Enthalpy 0.276141 Eh
Thermal correction to Gibbs Free Energy 0.211712 Eh
Sum of electronic and zero-point Energies -793.634732 Eh
Sum of electronic and thermal Energies -793.617908 Eh
Sum of electronic and thermal Enthalpies -793.616964 Eh
Sum of electronic and thermal Free Energies -793.681393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -1.3832 0.1372 1.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5389 -84.1707 -90.4646 2.6951 -0.7220 0.7172

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