GENERAL INFO

Title: 000154325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 2
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: -976.224997923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5858 0.4134 -1.7224 1.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3949 -125.0528 -137.1650 0.6477 -0.5926 1.3161

JOB |

Energies

Energy Value Units
SCF Done: -976.224909305 Eh
Zero-point correction 0.394689 Eh
Thermal correction to Energy 0.417197 Eh
Thermal correction to Enthalpy 0.418141 Eh
Thermal correction to Gibbs Free Energy 0.342350 Eh
Sum of electronic and zero-point Energies -975.830220 Eh
Sum of electronic and thermal Energies -975.807712 Eh
Sum of electronic and thermal Enthalpies -975.806768 Eh
Sum of electronic and thermal Free Energies -975.882559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5480 0.8360 1.5754 1.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4074 -126.2719 -135.6459 -1.0746 0.9559 -3.9928

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