GENERAL INFO

Title: 000242464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H29NO
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: -641.842220376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 -0.9974 -2.2292 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8230 -96.9139 -100.5258 6.6438 8.8737 -0.8655

JOB |

Energies

Energy Value Units
SCF Done: -641.842216404 Eh
Zero-point correction 0.400981 Eh
Thermal correction to Energy 0.421661 Eh
Thermal correction to Enthalpy 0.422605 Eh
Thermal correction to Gibbs Free Energy 0.348609 Eh
Sum of electronic and zero-point Energies -641.441235 Eh
Sum of electronic and thermal Energies -641.420555 Eh
Sum of electronic and thermal Enthalpies -641.419611 Eh
Sum of electronic and thermal Free Energies -641.493607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1347 0.9799 2.2361 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6298 -97.1200 -100.5220 -6.4615 -8.8917 -0.9934

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