GENERAL INFO

Title: 000058003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 1
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: -678.768273136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8783 -2.2974 1.4458 3.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6783 -101.7619 -101.5902 -11.3570 4.6955 1.8819

JOB |

Energies

Energy Value Units
SCF Done: -678.767999620 Eh
Zero-point correction 0.387742 Eh
Thermal correction to Energy 0.406832 Eh
Thermal correction to Enthalpy 0.407776 Eh
Thermal correction to Gibbs Free Energy 0.337368 Eh
Sum of electronic and zero-point Energies -678.380257 Eh
Sum of electronic and thermal Energies -678.361168 Eh
Sum of electronic and thermal Enthalpies -678.360224 Eh
Sum of electronic and thermal Free Energies -678.430632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8830 2.5022 1.0386 3.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9500 -102.7418 -100.8317 -12.3118 -2.6663 -1.4990

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