GENERAL INFO

Title: 000070566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1020.73528111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -0.6707 0.0012 0.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2852 -118.2672 -112.2770 -0.0212 0.0941 -0.0305

JOB |

Energies

Energy Value Units
SCF Done: -1020.73527933 Eh
Zero-point correction 0.341844 Eh
Thermal correction to Energy 0.362488 Eh
Thermal correction to Enthalpy 0.363432 Eh
Thermal correction to Gibbs Free Energy 0.291908 Eh
Sum of electronic and zero-point Energies -1020.393435 Eh
Sum of electronic and thermal Energies -1020.372791 Eh
Sum of electronic and thermal Enthalpies -1020.371847 Eh
Sum of electronic and thermal Free Energies -1020.443372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.6707 -0.0037 0.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2871 -118.5769 -112.2750 0.0028 -0.0322 -0.0067

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