GENERAL INFO

Title: 000278642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Si
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: -1100.42332353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4732 0.0194 0.4886 0.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1336 -124.5693 -137.3274 -0.1785 -2.7482 1.5506

JOB |

Energies

Energy Value Units
SCF Done: -1100.42334926 Eh
Zero-point correction 0.338106 Eh
Thermal correction to Energy 0.358983 Eh
Thermal correction to Enthalpy 0.359927 Eh
Thermal correction to Gibbs Free Energy 0.284617 Eh
Sum of electronic and zero-point Energies -1100.085243 Eh
Sum of electronic and thermal Energies -1100.064367 Eh
Sum of electronic and thermal Enthalpies -1100.063423 Eh
Sum of electronic and thermal Free Energies -1100.138732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3921 0.1940 -0.5208 0.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2059 -125.2825 -137.4624 0.9461 -2.6906 -0.9613

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