GENERAL INFO

Title: 000140384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -905.635233811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.2695 -0.0118 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3251 -91.8370 -107.4896 0.0001 0.0001 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -905.635233804 Eh
Zero-point correction 0.235005 Eh
Thermal correction to Energy 0.250103 Eh
Thermal correction to Enthalpy 0.251047 Eh
Thermal correction to Gibbs Free Energy 0.192676 Eh
Sum of electronic and zero-point Energies -905.400228 Eh
Sum of electronic and thermal Energies -905.385131 Eh
Sum of electronic and thermal Enthalpies -905.384187 Eh
Sum of electronic and thermal Free Energies -905.442558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2695 -0.0123 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3251 -92.2998 -107.4896 0.0001 0.0003 -0.0185

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