GENERAL INFO

Title: 000206511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O2
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: -859.677231323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8388 -1.5645 4.8293 7.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8175 -114.2696 -139.4640 5.4208 -6.8180 3.4969

JOB |

Energies

Energy Value Units
SCF Done: -859.677216152 Eh
Zero-point correction 0.333160 Eh
Thermal correction to Energy 0.353491 Eh
Thermal correction to Enthalpy 0.354435 Eh
Thermal correction to Gibbs Free Energy 0.280854 Eh
Sum of electronic and zero-point Energies -859.344056 Eh
Sum of electronic and thermal Energies -859.323725 Eh
Sum of electronic and thermal Enthalpies -859.322781 Eh
Sum of electronic and thermal Free Energies -859.396362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5198 -6.2781 0.1396 7.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5943 -129.0509 -114.5210 -16.1014 1.1457 0.5428

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