GENERAL INFO

Title: 000214789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3
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: -880.731776860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2746 0.2791 3.8151 5.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3212 -116.7365 -107.4385 -22.8191 5.7267 -7.8446

JOB |

Energies

Energy Value Units
SCF Done: -880.731651945 Eh
Zero-point correction 0.343381 Eh
Thermal correction to Energy 0.364163 Eh
Thermal correction to Enthalpy 0.365107 Eh
Thermal correction to Gibbs Free Energy 0.290164 Eh
Sum of electronic and zero-point Energies -880.388271 Eh
Sum of electronic and thermal Energies -880.367489 Eh
Sum of electronic and thermal Enthalpies -880.366545 Eh
Sum of electronic and thermal Free Energies -880.441488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3355 -2.9951 2.2950 5.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2658 -117.8408 -109.7441 -9.2046 -23.1529 -11.1818

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