GENERAL INFO

Title: 000236725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O3
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: -997.322490121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7185 -0.9902 0.5160 4.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2956 -139.9107 -142.4229 -4.9400 10.4676 7.6902

JOB |

Energies

Energy Value Units
SCF Done: -997.322425440 Eh
Zero-point correction 0.405002 Eh
Thermal correction to Energy 0.429547 Eh
Thermal correction to Enthalpy 0.430492 Eh
Thermal correction to Gibbs Free Energy 0.345555 Eh
Sum of electronic and zero-point Energies -996.917424 Eh
Sum of electronic and thermal Energies -996.892878 Eh
Sum of electronic and thermal Enthalpies -996.891934 Eh
Sum of electronic and thermal Free Energies -996.976871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7391 -1.0236 0.0758 4.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5876 -148.0130 -133.0784 12.0251 4.5888 -1.9860

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