GENERAL INFO

Title: 000028820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22798
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: -734.733579861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2060 -0.6635 -1.2408 1.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9217 -84.1457 -80.9162 5.7774 6.2691 -7.5571

JOB |

Energies

Energy Value Units
SCF Done: -734.733616192 Eh
Zero-point correction 0.244425 Eh
Thermal correction to Energy 0.259639 Eh
Thermal correction to Enthalpy 0.260583 Eh
Thermal correction to Gibbs Free Energy 0.200661 Eh
Sum of electronic and zero-point Energies -734.489191 Eh
Sum of electronic and thermal Energies -734.473978 Eh
Sum of electronic and thermal Enthalpies -734.473033 Eh
Sum of electronic and thermal Free Energies -734.532955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2101 0.8794 -1.0969 1.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6559 -87.9553 -77.6976 6.2223 -4.4448 6.4760

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