GENERAL INFO

Title: 000012682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 4 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: -749.360348704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0053 -0.0002 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8222 -49.8356 -73.0132 0.0005 -0.0035 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -749.360369799 Eh
Zero-point correction 0.165627 Eh
Thermal correction to Energy 0.179442 Eh
Thermal correction to Enthalpy 0.180386 Eh
Thermal correction to Gibbs Free Energy 0.123650 Eh
Sum of electronic and zero-point Energies -749.194743 Eh
Sum of electronic and thermal Energies -749.180928 Eh
Sum of electronic and thermal Enthalpies -749.179984 Eh
Sum of electronic and thermal Free Energies -749.236720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0054 -0.0002 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8219 -49.8354 -73.0129 0.0001 0.0009 -0.0001

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