GENERAL INFO

Title: /intermediates Na2-1ben
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216839
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C18H42N2Si4Na2
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: -2303.35362248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 1.5731 -0.3190 1.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2524 -184.1734 -196.2925 -0.1381 1.2006 -3.2631

JOB |

Energies

Energy Value Units
SCF Done: -2303.35362248 Eh
Zero-point correction 0.566562 Eh
Thermal correction to Energy 0.609014 Eh
Thermal correction to Enthalpy 0.609958 Eh
Thermal correction to Gibbs Free Energy 0.492519 Eh
Sum of electronic and zero-point Energies -2302.787060 Eh
Sum of electronic and thermal Energies -2302.744609 Eh
Sum of electronic and thermal Enthalpies -2302.743664 Eh
Sum of electronic and thermal Free Energies -2302.861104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 1.5731 -0.3190 1.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2523 -184.1734 -196.2925 -0.1381 1.2006 -3.2631

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