GENERAL INFO

Title: 000213831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O2
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: -897.707693259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0206 4.7142 -0.0120 6.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3708 -129.1360 -116.4933 -7.6674 6.5566 2.2389

JOB |

Energies

Energy Value Units
SCF Done: -897.707577075 Eh
Zero-point correction 0.343410 Eh
Thermal correction to Energy 0.360834 Eh
Thermal correction to Enthalpy 0.361778 Eh
Thermal correction to Gibbs Free Energy 0.296681 Eh
Sum of electronic and zero-point Energies -897.364167 Eh
Sum of electronic and thermal Energies -897.346743 Eh
Sum of electronic and thermal Enthalpies -897.345799 Eh
Sum of electronic and thermal Free Energies -897.410896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1842 4.3321 -1.4523 6.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1319 -128.5571 -117.0657 10.7021 2.9395 2.2068

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