GENERAL INFO

Title: 000140298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 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: -699.055541133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 0.1195 -0.5936 0.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5287 -77.7622 -79.6022 0.2356 -0.7238 0.7702

JOB |

Energies

Energy Value Units
SCF Done: -699.055434808 Eh
Zero-point correction 0.282263 Eh
Thermal correction to Energy 0.296994 Eh
Thermal correction to Enthalpy 0.297938 Eh
Thermal correction to Gibbs Free Energy 0.240041 Eh
Sum of electronic and zero-point Energies -698.773171 Eh
Sum of electronic and thermal Energies -698.758441 Eh
Sum of electronic and thermal Enthalpies -698.757497 Eh
Sum of electronic and thermal Free Energies -698.815394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 0.0487 -0.6108 0.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4628 -77.5805 -79.7357 0.1506 -0.9600 0.4731

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