GENERAL INFO

Title: 000268151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O
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: -846.984796034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0022 -3.8855 -1.6537 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5806 -127.1410 -121.8325 -6.1763 -1.2597 -5.5293

JOB |

Energies

Energy Value Units
SCF Done: -846.984733686 Eh
Zero-point correction 0.397033 Eh
Thermal correction to Energy 0.417874 Eh
Thermal correction to Enthalpy 0.418818 Eh
Thermal correction to Gibbs Free Energy 0.348696 Eh
Sum of electronic and zero-point Energies -846.587701 Eh
Sum of electronic and thermal Energies -846.566860 Eh
Sum of electronic and thermal Enthalpies -846.565916 Eh
Sum of electronic and thermal Free Energies -846.636038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0783 -3.5808 2.1657 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6274 -125.3040 -123.5333 6.9489 -2.6631 6.1022

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