GENERAL INFO

Title: 000260889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20OSi
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: -718.943887524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7346 -0.0014 -1.0351 2.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3700 -74.7022 -77.8984 2.0261 -3.2061 2.1418

JOB |

Energies

Energy Value Units
SCF Done: -718.943888133 Eh
Zero-point correction 0.270731 Eh
Thermal correction to Energy 0.285869 Eh
Thermal correction to Enthalpy 0.286813 Eh
Thermal correction to Gibbs Free Energy 0.229011 Eh
Sum of electronic and zero-point Energies -718.673157 Eh
Sum of electronic and thermal Energies -718.658019 Eh
Sum of electronic and thermal Enthalpies -718.657075 Eh
Sum of electronic and thermal Free Energies -718.714878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7325 -0.0076 -1.0386 2.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0398 -74.6745 -77.9395 1.9535 -3.4415 2.0930

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