GENERAL INFO

Title: 000137623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -734.718278612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0582 0.7470 -0.1744 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1301 -77.5222 -86.2750 1.3484 -0.2549 -1.9806

JOB |

Energies

Energy Value Units
SCF Done: -734.718309684 Eh
Zero-point correction 0.242188 Eh
Thermal correction to Energy 0.257278 Eh
Thermal correction to Enthalpy 0.258222 Eh
Thermal correction to Gibbs Free Energy 0.199167 Eh
Sum of electronic and zero-point Energies -734.476121 Eh
Sum of electronic and thermal Energies -734.461032 Eh
Sum of electronic and thermal Enthalpies -734.460088 Eh
Sum of electronic and thermal Free Energies -734.519143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0662 -0.7363 0.0196 3.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5200 -77.0464 -86.7016 -1.2235 0.0058 -0.0880

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