GENERAL INFO

Title: 000205461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NSi
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: -1004.69871463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2909 -0.1466 -1.1624 1.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6839 -115.3037 -120.7265 -1.9496 -2.8403 -4.8679

JOB |

Energies

Energy Value Units
SCF Done: -1004.69857424 Eh
Zero-point correction 0.353160 Eh
Thermal correction to Energy 0.373427 Eh
Thermal correction to Enthalpy 0.374371 Eh
Thermal correction to Gibbs Free Energy 0.301909 Eh
Sum of electronic and zero-point Energies -1004.345414 Eh
Sum of electronic and thermal Energies -1004.325147 Eh
Sum of electronic and thermal Enthalpies -1004.324203 Eh
Sum of electronic and thermal Free Energies -1004.396666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2774 0.1173 -1.1689 1.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4945 -115.6593 -120.5232 -1.8927 2.3652 4.9240

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