GENERAL INFO

Title: /reactant Na2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216846
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C12H36N2Si4Na2
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: -2071.15460282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0915 -164.7512 -149.9035 0.0014 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2071.15460282 Eh
Zero-point correction 0.462910 Eh
Thermal correction to Energy 0.499359 Eh
Thermal correction to Enthalpy 0.500303 Eh
Thermal correction to Gibbs Free Energy 0.396719 Eh
Sum of electronic and zero-point Energies -2070.691693 Eh
Sum of electronic and thermal Energies -2070.655244 Eh
Sum of electronic and thermal Enthalpies -2070.654300 Eh
Sum of electronic and thermal Free Energies -2070.757884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0915 -164.7512 -149.9035 0.0014 -0.0000 0.0001

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