GENERAL INFO

Title: 000297520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32OSi
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: -954.450167269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1206 0.7825 0.4890 0.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3718 -116.7537 -117.8349 -1.4986 1.4899 0.5610

JOB |

Energies

Energy Value Units
SCF Done: -954.450150789 Eh
Zero-point correction 0.436772 Eh
Thermal correction to Energy 0.459436 Eh
Thermal correction to Enthalpy 0.460380 Eh
Thermal correction to Gibbs Free Energy 0.385087 Eh
Sum of electronic and zero-point Energies -954.013379 Eh
Sum of electronic and thermal Energies -953.990715 Eh
Sum of electronic and thermal Enthalpies -953.989771 Eh
Sum of electronic and thermal Free Energies -954.065064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1238 0.7800 -0.4924 0.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3321 -116.9004 -117.8599 1.4899 1.4562 -0.5320

Report data Creative Commons License
This HTML file Creative Commons License