GENERAL INFO

Title: /figure_1 1I1E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319997
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H55N4SiNa
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1618.21989332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7511 -5.9649 0.6914 8.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7668 -209.7634 -201.3811 3.1581 -0.0031 -0.2643

JOB |

Energies

Energy Value Units
SCF Done: -1618.21989332 Eh
Zero-point correction 0.776399 Eh
Thermal correction to Energy 0.817876 Eh
Thermal correction to Enthalpy 0.818820 Eh
Thermal correction to Gibbs Free Energy 0.704595 Eh
Sum of electronic and zero-point Energies -1617.443494 Eh
Sum of electronic and thermal Energies -1617.402018 Eh
Sum of electronic and thermal Enthalpies -1617.401073 Eh
Sum of electronic and thermal Free Energies -1617.515298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7511 -5.9649 0.6914 8.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7667 -209.7633 -201.3811 3.1581 -0.0031 -0.2643

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