GENERAL INFO

Title: 000142525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -948.245175675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5329 0.3293 0.3937 0.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1870 -106.6663 -112.7954 -0.0443 -5.5299 0.0776

JOB |

Energies

Energy Value Units
SCF Done: -948.245157495 Eh
Zero-point correction 0.315090 Eh
Thermal correction to Energy 0.333052 Eh
Thermal correction to Enthalpy 0.333996 Eh
Thermal correction to Gibbs Free Energy 0.268365 Eh
Sum of electronic and zero-point Energies -947.930067 Eh
Sum of electronic and thermal Energies -947.912106 Eh
Sum of electronic and thermal Enthalpies -947.911161 Eh
Sum of electronic and thermal Free Energies -947.976793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 0.2790 0.3758 0.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6747 -106.7939 -113.3574 -0.2565 -5.6141 -0.1277

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