GENERAL INFO

Title: 000138535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -621.790422763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 0.1651 0.2868 0.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9308 -69.4981 -66.0277 0.0673 0.1364 0.4371

JOB |

Energies

Energy Value Units
SCF Done: -621.790469567 Eh
Zero-point correction 0.245939 Eh
Thermal correction to Energy 0.260713 Eh
Thermal correction to Enthalpy 0.261658 Eh
Thermal correction to Gibbs Free Energy 0.205945 Eh
Sum of electronic and zero-point Energies -621.544530 Eh
Sum of electronic and thermal Energies -621.529756 Eh
Sum of electronic and thermal Enthalpies -621.528812 Eh
Sum of electronic and thermal Free Energies -621.584524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2691 -0.2405 -0.2083 0.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8861 -68.7035 -66.7735 -0.2919 0.0534 1.5139

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