GENERAL INFO

Title: /reactant Na2-2ben
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216848
Program: Gaussian 09 AM64L-G09RevA.02
Author: Mu, Manting
Formula: C24H48N2Si4Na2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -2535.55040997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0160 0.1102 0.0077 0.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1540 -243.9835 -230.1340 -0.7534 -0.6699 0.0613

JOB |

Energies

Energy Value Units
SCF Done: -2535.55040997 Eh
Zero-point correction 0.670562 Eh
Thermal correction to Energy 0.718831 Eh
Thermal correction to Enthalpy 0.719775 Eh
Thermal correction to Gibbs Free Energy 0.589346 Eh
Sum of electronic and zero-point Energies -2534.879848 Eh
Sum of electronic and thermal Energies -2534.831579 Eh
Sum of electronic and thermal Enthalpies -2534.830635 Eh
Sum of electronic and thermal Free Energies -2534.961064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0160 0.1102 0.0077 0.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1540 -243.9835 -230.1341 -0.7534 -0.6699 0.0613

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