GENERAL INFO

Title: 000298146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Si
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: -870.944691815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2541 0.0127 -0.0194 0.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0020 -105.8360 -98.9549 -0.0542 0.1695 -6.1489

JOB |

Energies

Energy Value Units
SCF Done: -870.944660689 Eh
Zero-point correction 0.278816 Eh
Thermal correction to Energy 0.296069 Eh
Thermal correction to Enthalpy 0.297014 Eh
Thermal correction to Gibbs Free Energy 0.232467 Eh
Sum of electronic and zero-point Energies -870.665844 Eh
Sum of electronic and thermal Energies -870.648591 Eh
Sum of electronic and thermal Enthalpies -870.647647 Eh
Sum of electronic and thermal Free Energies -870.712193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2542 0.0238 0.0013 0.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2312 -95.3545 -109.4377 -0.1669 0.0430 0.2122

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