GENERAL INFO

Title: 000087393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1131.65549109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3235 -0.0339 -0.8968 1.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7213 -106.8540 -103.2652 -0.0197 -7.2037 0.2107

JOB |

Energies

Energy Value Units
SCF Done: -1131.65549260 Eh
Zero-point correction 0.272433 Eh
Thermal correction to Energy 0.294563 Eh
Thermal correction to Enthalpy 0.295507 Eh
Thermal correction to Gibbs Free Energy 0.217222 Eh
Sum of electronic and zero-point Energies -1131.383060 Eh
Sum of electronic and thermal Energies -1131.360930 Eh
Sum of electronic and thermal Enthalpies -1131.359986 Eh
Sum of electronic and thermal Free Energies -1131.438271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3188 0.0191 0.9041 1.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9592 -106.8544 -103.2232 -0.0234 7.1203 0.1322

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