GENERAL INFO

Title: 000234723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N3O
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: -824.913073909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9670 0.2736 -0.0374 1.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4472 -107.3749 -119.5379 -3.5607 4.4275 0.9361

JOB |

Energies

Energy Value Units
SCF Done: -824.913097120 Eh
Zero-point correction 0.382622 Eh
Thermal correction to Energy 0.402847 Eh
Thermal correction to Enthalpy 0.403791 Eh
Thermal correction to Gibbs Free Energy 0.329887 Eh
Sum of electronic and zero-point Energies -824.530475 Eh
Sum of electronic and thermal Energies -824.510250 Eh
Sum of electronic and thermal Enthalpies -824.509306 Eh
Sum of electronic and thermal Free Energies -824.583210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9656 0.2802 -0.0225 1.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0381 -107.4716 -119.4091 -3.5605 4.2360 1.5472

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