GENERAL INFO

Title: 000087093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 6 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: -1670.29012320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -2.0992 -0.1933 2.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6714 -177.5177 -178.1093 -0.7750 10.4245 0.2238

JOB |

Energies

Energy Value Units
SCF Done: -1670.29016093 Eh
Zero-point correction 0.466524 Eh
Thermal correction to Energy 0.499799 Eh
Thermal correction to Enthalpy 0.500743 Eh
Thermal correction to Gibbs Free Energy 0.393410 Eh
Sum of electronic and zero-point Energies -1669.823637 Eh
Sum of electronic and thermal Energies -1669.790362 Eh
Sum of electronic and thermal Enthalpies -1669.789418 Eh
Sum of electronic and thermal Free Energies -1669.896751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -0.0160 -2.1080 2.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3253 -179.4895 -177.0389 -11.0855 0.0221 0.2561

Report data Creative Commons License
This HTML file Creative Commons License