GENERAL INFO

Title: 000101051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2 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: -753.608466717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3823 -0.6378 3.0350 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6953 -75.2911 -76.7691 6.4550 4.4242 1.6447

JOB |

Energies

Energy Value Units
SCF Done: -753.608442956 Eh
Zero-point correction 0.219895 Eh
Thermal correction to Energy 0.236324 Eh
Thermal correction to Enthalpy 0.237268 Eh
Thermal correction to Gibbs Free Energy 0.174613 Eh
Sum of electronic and zero-point Energies -753.388548 Eh
Sum of electronic and thermal Energies -753.372119 Eh
Sum of electronic and thermal Enthalpies -753.371175 Eh
Sum of electronic and thermal Free Energies -753.433830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5785 -2.2269 2.0194 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8955 -77.8982 -76.9159 2.1104 5.5352 0.9860

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