GENERAL INFO

Title: 000273561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170481
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: -863.020505113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9627 0.4444 2.2178 6.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9207 -102.9114 -125.7191 -14.7164 0.4411 6.4695

JOB |

Energies

Energy Value Units
SCF Done: -863.020525984 Eh
Zero-point correction 0.385195 Eh
Thermal correction to Energy 0.407588 Eh
Thermal correction to Enthalpy 0.408532 Eh
Thermal correction to Gibbs Free Energy 0.329527 Eh
Sum of electronic and zero-point Energies -862.635331 Eh
Sum of electronic and thermal Energies -862.612938 Eh
Sum of electronic and thermal Enthalpies -862.611994 Eh
Sum of electronic and thermal Free Energies -862.690999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9450 0.4695 2.2594 6.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6826 -102.8158 -126.2760 -14.3969 1.7831 5.6780

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