GENERAL INFO

Title: 000295433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O3
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: -974.027210186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6580 -6.5621 -5.6901 10.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4191 -126.9698 -126.9255 20.5200 10.7831 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -974.027254132 Eh
Zero-point correction 0.365607 Eh
Thermal correction to Energy 0.388491 Eh
Thermal correction to Enthalpy 0.389435 Eh
Thermal correction to Gibbs Free Energy 0.309710 Eh
Sum of electronic and zero-point Energies -973.661648 Eh
Sum of electronic and thermal Energies -973.638763 Eh
Sum of electronic and thermal Enthalpies -973.637819 Eh
Sum of electronic and thermal Free Energies -973.717544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6154 8.7056 0.3551 10.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1769 -127.1058 -126.8815 -25.0772 4.4856 0.2874

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