GENERAL INFO

Title: 000211603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25N3O
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: -863.014358646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 -3.5240 -1.3854 3.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4237 -128.0670 -119.3710 2.8931 -7.2648 -5.0190

JOB |

Energies

Energy Value Units
SCF Done: -863.014412364 Eh
Zero-point correction 0.387692 Eh
Thermal correction to Energy 0.408351 Eh
Thermal correction to Enthalpy 0.409295 Eh
Thermal correction to Gibbs Free Energy 0.337833 Eh
Sum of electronic and zero-point Energies -862.626720 Eh
Sum of electronic and thermal Energies -862.606061 Eh
Sum of electronic and thermal Enthalpies -862.605117 Eh
Sum of electronic and thermal Free Energies -862.676579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8272 -3.5855 -1.2040 3.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2211 -128.8162 -119.2632 1.7257 -7.4196 -4.4024

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