GENERAL INFO

Title: 000258318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O
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: -784.525038802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5056 3.3656 0.1697 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2497 -101.4163 -112.9751 -27.8090 0.5104 -1.3782

JOB |

Energies

Energy Value Units
SCF Done: -784.525138908 Eh
Zero-point correction 0.332317 Eh
Thermal correction to Energy 0.350487 Eh
Thermal correction to Enthalpy 0.351432 Eh
Thermal correction to Gibbs Free Energy 0.283527 Eh
Sum of electronic and zero-point Energies -784.192822 Eh
Sum of electronic and thermal Energies -784.174652 Eh
Sum of electronic and thermal Enthalpies -784.173707 Eh
Sum of electronic and thermal Free Energies -784.241612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5564 3.2554 -0.7775 3.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9265 -101.6629 -113.2821 27.0052 -4.5565 -0.2396

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