GENERAL INFO

Title: 000295488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O5
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: -1146.44083462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7166 -0.1921 0.1627 2.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7473 -136.0670 -150.5450 -0.0023 8.6992 -1.8372

JOB |

Energies

Energy Value Units
SCF Done: -1146.44085850 Eh
Zero-point correction 0.391754 Eh
Thermal correction to Energy 0.416799 Eh
Thermal correction to Enthalpy 0.417743 Eh
Thermal correction to Gibbs Free Energy 0.332842 Eh
Sum of electronic and zero-point Energies -1146.049104 Eh
Sum of electronic and thermal Energies -1146.024059 Eh
Sum of electronic and thermal Enthalpies -1146.023115 Eh
Sum of electronic and thermal Free Energies -1146.108016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7078 -0.3292 -0.0669 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1430 -136.1257 -150.4485 3.5381 7.3957 -2.5605

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