GENERAL INFO

Title: Na2-R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197681
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H52N2O4Si4Na2
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: -2686.37109068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1620 -0.0851 -0.1123 0.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6709 -243.1092 -238.1918 -3.0148 -1.2690 -3.3756

JOB |

Energies

Energy Value Units
SCF Done: -2686.37109068 Eh
Zero-point correction 0.714525 Eh
Thermal correction to Energy 0.764776 Eh
Thermal correction to Enthalpy 0.765720 Eh
Thermal correction to Gibbs Free Energy 0.627938 Eh
Sum of electronic and zero-point Energies -2685.656565 Eh
Sum of electronic and thermal Energies -2685.606314 Eh
Sum of electronic and thermal Enthalpies -2685.605370 Eh
Sum of electronic and thermal Free Energies -2685.743152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1620 -0.0851 -0.1123 0.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6709 -243.1091 -238.1918 -3.0148 -1.2690 -3.3756

Report data Creative Commons License
This HTML file Creative Commons License