GENERAL INFO

Title: Na2-P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197677
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H34F5NO4Si2Na2
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: -2540.71005946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4320 -4.1848 -1.4008 4.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6591 -251.6013 -214.5057 -3.1940 -4.0078 1.3431

JOB |

Energies

Energy Value Units
SCF Done: -2540.71005946 Eh
Zero-point correction 0.532248 Eh
Thermal correction to Energy 0.575730 Eh
Thermal correction to Enthalpy 0.576674 Eh
Thermal correction to Gibbs Free Energy 0.450897 Eh
Sum of electronic and zero-point Energies -2540.177812 Eh
Sum of electronic and thermal Energies -2540.134330 Eh
Sum of electronic and thermal Enthalpies -2540.133385 Eh
Sum of electronic and thermal Free Energies -2540.259162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4320 -4.1848 -1.4009 4.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6592 -251.6013 -214.5058 -3.1940 -4.0078 1.3431

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