GENERAL INFO

Title: 000017698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 2
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: -755.062488329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4005 -1.3841 1.4616 2.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2180 -106.8001 -110.5415 5.4148 -1.1945 2.4258

JOB |

Energies

Energy Value Units
SCF Done: -755.062514947 Eh
Zero-point correction 0.408716 Eh
Thermal correction to Energy 0.431498 Eh
Thermal correction to Enthalpy 0.432443 Eh
Thermal correction to Gibbs Free Energy 0.351169 Eh
Sum of electronic and zero-point Energies -754.653798 Eh
Sum of electronic and thermal Energies -754.631017 Eh
Sum of electronic and thermal Enthalpies -754.630072 Eh
Sum of electronic and thermal Free Energies -754.711346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9603 1.0909 -1.4487 2.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9690 -109.0042 -110.6193 0.9413 0.2215 2.7490

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