GENERAL INFO

Title: 000140832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 1 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: -827.124275471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6402 0.9642 -0.0127 1.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2567 -80.8670 -95.4715 -3.3008 0.0121 0.0396

JOB |

Energies

Energy Value Units
SCF Done: -827.124287930 Eh
Zero-point correction 0.178153 Eh
Thermal correction to Energy 0.188417 Eh
Thermal correction to Enthalpy 0.189361 Eh
Thermal correction to Gibbs Free Energy 0.142375 Eh
Sum of electronic and zero-point Energies -826.946135 Eh
Sum of electronic and thermal Energies -826.935871 Eh
Sum of electronic and thermal Enthalpies -826.934927 Eh
Sum of electronic and thermal Free Energies -826.981913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5872 -1.0493 0.0133 1.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1336 -80.7287 -95.4717 2.7521 -0.0164 0.0272

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