GENERAL INFO

Title: 000253462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155781
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: -897.686739613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4647 -2.0960 1.0478 4.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3410 -117.4170 -118.5387 1.6064 -9.3743 5.5931

JOB |

Energies

Energy Value Units
SCF Done: -897.686724632 Eh
Zero-point correction 0.339774 Eh
Thermal correction to Energy 0.359276 Eh
Thermal correction to Enthalpy 0.360221 Eh
Thermal correction to Gibbs Free Energy 0.287621 Eh
Sum of electronic and zero-point Energies -897.346951 Eh
Sum of electronic and thermal Energies -897.327448 Eh
Sum of electronic and thermal Enthalpies -897.326504 Eh
Sum of electronic and thermal Free Energies -897.399104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4347 1.4342 -1.9087 4.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5380 -113.6285 -123.0676 2.2888 8.2306 3.2847

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