GENERAL INFO

Title: 000058593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -846.997940358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5845 -0.3404 4.1173 4.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2982 -115.1819 -124.1432 -4.2063 1.9633 -6.8226

JOB |

Energies

Energy Value Units
SCF Done: -846.997961690 Eh
Zero-point correction 0.399620 Eh
Thermal correction to Energy 0.420015 Eh
Thermal correction to Enthalpy 0.420959 Eh
Thermal correction to Gibbs Free Energy 0.348446 Eh
Sum of electronic and zero-point Energies -846.598341 Eh
Sum of electronic and thermal Energies -846.577947 Eh
Sum of electronic and thermal Enthalpies -846.577003 Eh
Sum of electronic and thermal Free Energies -846.649516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 -0.2559 -4.0867 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2547 -115.2863 -124.0450 4.5124 1.7286 6.6021

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