GENERAL INFO

Title: 000082695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -986.230758215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -0.6652 -0.1276 0.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4580 -116.0157 -121.7002 3.3889 4.3118 -0.5967

JOB |

Energies

Energy Value Units
SCF Done: -986.230746047 Eh
Zero-point correction 0.318039 Eh
Thermal correction to Energy 0.337985 Eh
Thermal correction to Enthalpy 0.338929 Eh
Thermal correction to Gibbs Free Energy 0.266454 Eh
Sum of electronic and zero-point Energies -985.912708 Eh
Sum of electronic and thermal Energies -985.892761 Eh
Sum of electronic and thermal Enthalpies -985.891817 Eh
Sum of electronic and thermal Free Energies -985.964292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1625 -0.6618 0.0974 0.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7698 -116.3068 -121.9621 -3.3074 3.7463 1.1573

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