GENERAL INFO

Title: 000086350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 O 3 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: -948.994088272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6827 0.2510 1.1595 1.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0423 -100.8997 -98.5389 -0.6050 0.5987 -2.2864

JOB |

Energies

Energy Value Units
SCF Done: -948.994035862 Eh
Zero-point correction 0.355372 Eh
Thermal correction to Energy 0.377106 Eh
Thermal correction to Enthalpy 0.378050 Eh
Thermal correction to Gibbs Free Energy 0.303107 Eh
Sum of electronic and zero-point Energies -948.638664 Eh
Sum of electronic and thermal Energies -948.616930 Eh
Sum of electronic and thermal Enthalpies -948.615986 Eh
Sum of electronic and thermal Free Energies -948.690928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8619 -0.2059 1.0428 1.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9012 -100.4448 -98.2229 1.4278 1.8000 -1.3629

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