GENERAL INFO

Title: 000222011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO
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: -679.947393654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3295 2.9898 1.6922 4.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0990 -107.3771 -104.1505 5.1193 1.2252 -4.8605

JOB |

Energies

Energy Value Units
SCF Done: -679.947381024 Eh
Zero-point correction 0.406760 Eh
Thermal correction to Energy 0.428271 Eh
Thermal correction to Enthalpy 0.429215 Eh
Thermal correction to Gibbs Free Energy 0.352922 Eh
Sum of electronic and zero-point Energies -679.540621 Eh
Sum of electronic and thermal Energies -679.519110 Eh
Sum of electronic and thermal Enthalpies -679.518166 Eh
Sum of electronic and thermal Free Energies -679.594459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3884 -2.9152 1.7394 4.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3383 -107.2909 -104.4146 5.3541 -1.4934 5.0487

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