GENERAL INFO

Title: 000245428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO
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: -484.848264899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 2.2788 -0.8337 2.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9689 -73.3108 -70.6999 11.0358 1.5137 1.7451

JOB |

Energies

Energy Value Units
SCF Done: -484.848256397 Eh
Zero-point correction 0.290224 Eh
Thermal correction to Energy 0.305396 Eh
Thermal correction to Enthalpy 0.306340 Eh
Thermal correction to Gibbs Free Energy 0.246277 Eh
Sum of electronic and zero-point Energies -484.558032 Eh
Sum of electronic and thermal Energies -484.542860 Eh
Sum of electronic and thermal Enthalpies -484.541916 Eh
Sum of electronic and thermal Free Energies -484.601979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 2.2569 0.8911 2.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9390 -73.2981 -70.8117 -11.0603 1.2324 -1.8301

Report data Creative Commons License
This HTML file Creative Commons License