GENERAL INFO

Title: Na-HMDS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197622
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C6H18NSi2Na
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: -1035.53158828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.2425 -0.0003 7.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8969 -56.8571 -83.2853 0.0005 -0.2111 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1035.53158828 Eh
Zero-point correction 0.229050 Eh
Thermal correction to Energy 0.247389 Eh
Thermal correction to Enthalpy 0.248333 Eh
Thermal correction to Gibbs Free Energy 0.182493 Eh
Sum of electronic and zero-point Energies -1035.302539 Eh
Sum of electronic and thermal Energies -1035.284199 Eh
Sum of electronic and thermal Enthalpies -1035.283255 Eh
Sum of electronic and thermal Free Energies -1035.349095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.2425 -0.0003 7.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8969 -56.8571 -83.2853 0.0005 -0.2111 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License