GENERAL INFO

Title: 000077573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -712.056692523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2979 0.0001 1.8051 2.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0018 -62.6159 -72.7728 0.0007 1.0590 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -712.056691512 Eh
Zero-point correction 0.153250 Eh
Thermal correction to Energy 0.164875 Eh
Thermal correction to Enthalpy 0.165819 Eh
Thermal correction to Gibbs Free Energy 0.115453 Eh
Sum of electronic and zero-point Energies -711.903441 Eh
Sum of electronic and thermal Energies -711.891817 Eh
Sum of electronic and thermal Enthalpies -711.890872 Eh
Sum of electronic and thermal Free Energies -711.941239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3494 0.0000 1.7376 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4971 -62.6159 -72.8169 0.0000 -0.3222 0.0001

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