GENERAL INFO

Title: 000191633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 3 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: -785.930084376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7811 -0.9965 -0.1505 2.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8339 -67.9173 -74.4837 -9.6712 -1.5437 1.0910

JOB |

Energies

Energy Value Units
SCF Done: -785.930122340 Eh
Zero-point correction 0.130029 Eh
Thermal correction to Energy 0.141024 Eh
Thermal correction to Enthalpy 0.141968 Eh
Thermal correction to Gibbs Free Energy 0.092483 Eh
Sum of electronic and zero-point Energies -785.800093 Eh
Sum of electronic and thermal Energies -785.789098 Eh
Sum of electronic and thermal Enthalpies -785.788154 Eh
Sum of electronic and thermal Free Energies -785.837639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6497 -1.3165 -0.0038 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2718 -69.8604 -74.6615 -7.6469 0.0034 -0.0638

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