GENERAL INFO

Title: 000298726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24OSi
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: -1406.28389296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4240 1.7439 -0.8318 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5840 -165.3706 -164.5231 7.8100 -1.6233 2.9835

JOB |

Energies

Energy Value Units
SCF Done: -1406.28381684 Eh
Zero-point correction 0.422044 Eh
Thermal correction to Energy 0.448528 Eh
Thermal correction to Enthalpy 0.449472 Eh
Thermal correction to Gibbs Free Energy 0.361852 Eh
Sum of electronic and zero-point Energies -1405.861773 Eh
Sum of electronic and thermal Energies -1405.835289 Eh
Sum of electronic and thermal Enthalpies -1405.834345 Eh
Sum of electronic and thermal Free Energies -1405.921965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3438 -0.0346 1.4519 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8827 -163.5493 -173.8960 -2.4783 -3.3072 -1.9997

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