GENERAL INFO

Title: 000249765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O2
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: -898.927626379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7263 1.6881 3.2705 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7268 -129.5174 -114.1795 -7.0085 2.9880 -7.5095

JOB |

Energies

Energy Value Units
SCF Done: -898.927536349 Eh
Zero-point correction 0.364395 Eh
Thermal correction to Energy 0.384830 Eh
Thermal correction to Enthalpy 0.385774 Eh
Thermal correction to Gibbs Free Energy 0.310971 Eh
Sum of electronic and zero-point Energies -898.563141 Eh
Sum of electronic and thermal Energies -898.542707 Eh
Sum of electronic and thermal Enthalpies -898.541763 Eh
Sum of electronic and thermal Free Energies -898.616565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6682 0.0201 -4.0100 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7244 -121.2215 -121.8146 9.9593 -3.0741 8.2163

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