GENERAL INFO

Title: 000076988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 Si 2
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: -1256.05139306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1112 -0.3317 0.1343 0.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0610 -125.2628 -129.5551 -1.0225 -2.1131 4.2752

JOB |

Energies

Energy Value Units
SCF Done: -1256.05139698 Eh
Zero-point correction 0.342726 Eh
Thermal correction to Energy 0.365804 Eh
Thermal correction to Enthalpy 0.366748 Eh
Thermal correction to Gibbs Free Energy 0.287366 Eh
Sum of electronic and zero-point Energies -1255.708671 Eh
Sum of electronic and thermal Energies -1255.685593 Eh
Sum of electronic and thermal Enthalpies -1255.684649 Eh
Sum of electronic and thermal Free Energies -1255.764031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0990 -0.2679 0.2435 0.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1831 -123.1366 -131.6448 -1.5697 -2.1662 2.0264

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