GENERAL INFO

Title: 000285873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Si
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: -718.715995465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5531 0.0054 0.0567 0.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3133 -77.8103 -86.0834 -0.0146 2.2121 0.0898

JOB |

Energies

Energy Value Units
SCF Done: -718.716006090 Eh
Zero-point correction 0.254718 Eh
Thermal correction to Energy 0.270018 Eh
Thermal correction to Enthalpy 0.270963 Eh
Thermal correction to Gibbs Free Energy 0.210785 Eh
Sum of electronic and zero-point Energies -718.461288 Eh
Sum of electronic and thermal Energies -718.445988 Eh
Sum of electronic and thermal Enthalpies -718.445044 Eh
Sum of electronic and thermal Free Energies -718.505221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5532 -0.0042 0.0564 0.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8189 -77.8095 -86.0831 0.0220 -2.2452 0.0555

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