GENERAL INFO

Title: 000056645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 3 O 3
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: -1054.89529075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7278 8.6598 3.0689 9.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3401 -155.0202 -142.2426 0.2911 6.6836 -11.4164

JOB |

Energies

Energy Value Units
SCF Done: -1054.89528015 Eh
Zero-point correction 0.462249 Eh
Thermal correction to Energy 0.488993 Eh
Thermal correction to Enthalpy 0.489937 Eh
Thermal correction to Gibbs Free Energy 0.404864 Eh
Sum of electronic and zero-point Energies -1054.433031 Eh
Sum of electronic and thermal Energies -1054.406287 Eh
Sum of electronic and thermal Enthalpies -1054.405343 Eh
Sum of electronic and thermal Free Energies -1054.490416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8572 9.4789 1.1222 9.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0122 -153.4354 -138.5754 13.8075 8.6567 -5.2590

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