GENERAL INFO

Title: 000069893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -792.409101295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0498 0.2032 -0.6010 0.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3240 -86.0934 -90.4705 -1.8280 -4.6600 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -792.409072672 Eh
Zero-point correction 0.223723 Eh
Thermal correction to Energy 0.237303 Eh
Thermal correction to Enthalpy 0.238247 Eh
Thermal correction to Gibbs Free Energy 0.180606 Eh
Sum of electronic and zero-point Energies -792.185350 Eh
Sum of electronic and thermal Energies -792.171770 Eh
Sum of electronic and thermal Enthalpies -792.170826 Eh
Sum of electronic and thermal Free Energies -792.228467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 -0.2288 0.5938 0.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5424 -86.1531 -91.0653 1.4517 4.0739 -0.1952

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