GENERAL INFO

Title: 000137259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -717.496498309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 0.2657 -0.0021 0.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4827 -82.9510 -78.6613 0.0383 -0.3027 -4.2436

JOB |

Energies

Energy Value Units
SCF Done: -717.496478278 Eh
Zero-point correction 0.231948 Eh
Thermal correction to Energy 0.246562 Eh
Thermal correction to Enthalpy 0.247506 Eh
Thermal correction to Gibbs Free Energy 0.190262 Eh
Sum of electronic and zero-point Energies -717.264530 Eh
Sum of electronic and thermal Energies -717.249916 Eh
Sum of electronic and thermal Enthalpies -717.248972 Eh
Sum of electronic and thermal Free Energies -717.306216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2409 -0.1682 0.1763 0.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7742 -76.3157 -85.1779 -0.0095 1.3565 1.5159

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