GENERAL INFO

Title: 000184724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1444.80470421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3239 0.2822 0.2176 0.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7349 -157.1353 -165.1439 -0.1427 -6.3544 -1.6019

JOB |

Energies

Energy Value Units
SCF Done: -1444.80456232 Eh
Zero-point correction 0.452710 Eh
Thermal correction to Energy 0.481258 Eh
Thermal correction to Enthalpy 0.482202 Eh
Thermal correction to Gibbs Free Energy 0.391336 Eh
Sum of electronic and zero-point Energies -1444.351853 Eh
Sum of electronic and thermal Energies -1444.323304 Eh
Sum of electronic and thermal Enthalpies -1444.322360 Eh
Sum of electronic and thermal Free Energies -1444.413226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3648 -0.1972 -0.2467 0.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5303 -157.4406 -165.2693 3.0942 5.9052 -1.9789

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