GENERAL INFO

Title: 000213747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NSi
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -892.862087034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5404 -0.3013 -0.6114 0.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4090 -106.3537 -109.0953 3.2071 0.9380 -1.0376

JOB |

Energies

Energy Value Units
SCF Done: -892.862071811 Eh
Zero-point correction 0.378354 Eh
Thermal correction to Energy 0.399515 Eh
Thermal correction to Enthalpy 0.400459 Eh
Thermal correction to Gibbs Free Energy 0.325500 Eh
Sum of electronic and zero-point Energies -892.483718 Eh
Sum of electronic and thermal Energies -892.462557 Eh
Sum of electronic and thermal Enthalpies -892.461612 Eh
Sum of electronic and thermal Free Energies -892.536572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5422 -0.3172 -0.6017 0.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1813 -106.3600 -109.0811 3.3375 0.9413 -1.0921

Report data Creative Commons License
This HTML file Creative Commons License