GENERAL INFO

Title: 000261303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169273
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: -784.520520404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 -0.7450 -3.8577 4.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1429 -98.5478 -115.4639 -4.1471 21.1121 -5.3409

JOB |

Energies

Energy Value Units
SCF Done: -784.520572477 Eh
Zero-point correction 0.331421 Eh
Thermal correction to Energy 0.349777 Eh
Thermal correction to Enthalpy 0.350721 Eh
Thermal correction to Gibbs Free Energy 0.282687 Eh
Sum of electronic and zero-point Energies -784.189151 Eh
Sum of electronic and thermal Energies -784.170795 Eh
Sum of electronic and thermal Enthalpies -784.169851 Eh
Sum of electronic and thermal Free Energies -784.237885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8530 0.1788 -3.9585 4.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2259 -97.4258 -116.1754 -7.2735 -20.0857 2.9695

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