GENERAL INFO

Title: 000015223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -791.945711105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9164 -0.4896 -2.0514 2.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0177 -109.9601 -115.0286 3.5213 4.4402 -2.3688

JOB |

Energies

Energy Value Units
SCF Done: -791.945623044 Eh
Zero-point correction 0.399394 Eh
Thermal correction to Energy 0.418652 Eh
Thermal correction to Enthalpy 0.419596 Eh
Thermal correction to Gibbs Free Energy 0.349118 Eh
Sum of electronic and zero-point Energies -791.546229 Eh
Sum of electronic and thermal Energies -791.526971 Eh
Sum of electronic and thermal Enthalpies -791.526027 Eh
Sum of electronic and thermal Free Energies -791.596505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9137 0.7589 -1.9692 2.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9897 -110.6499 -114.5969 4.0521 -3.9615 2.9755

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