GENERAL INFO

Title: 000014014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 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: -520.590785009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9496 -0.1457 -0.0755 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1738 -35.5176 -41.1716 5.0830 -0.9637 -0.8743

JOB |

Energies

Energy Value Units
SCF Done: -520.590776335 Eh
Zero-point correction 0.100353 Eh
Thermal correction to Energy 0.109088 Eh
Thermal correction to Enthalpy 0.110032 Eh
Thermal correction to Gibbs Free Energy 0.067973 Eh
Sum of electronic and zero-point Energies -520.490423 Eh
Sum of electronic and thermal Energies -520.481689 Eh
Sum of electronic and thermal Enthalpies -520.480745 Eh
Sum of electronic and thermal Free Energies -520.522803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9441 0.2446 -0.0087 2.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5582 -35.8488 -41.2908 5.4809 -0.4867 -0.3705

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