GENERAL INFO

Title: 000258879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160828
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: -846.966340059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9374 0.2380 -0.7185 4.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2094 -122.2903 -118.9212 -2.3950 -1.2896 -6.4102

JOB |

Energies

Energy Value Units
SCF Done: -846.966390276 Eh
Zero-point correction 0.402486 Eh
Thermal correction to Energy 0.420588 Eh
Thermal correction to Enthalpy 0.421532 Eh
Thermal correction to Gibbs Free Energy 0.355616 Eh
Sum of electronic and zero-point Energies -846.563904 Eh
Sum of electronic and thermal Energies -846.545802 Eh
Sum of electronic and thermal Enthalpies -846.544858 Eh
Sum of electronic and thermal Free Energies -846.610774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9342 0.5162 0.5768 4.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7841 -125.2403 -115.9321 2.3327 -1.4042 4.7461

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