GENERAL INFO

Title: 000212490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35N3O4
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: -1170.58109472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2596 -0.8751 -1.3063 1.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2205 -145.5445 -153.6884 -20.4841 -2.0327 0.8869

JOB |

Energies

Energy Value Units
SCF Done: -1170.58108022 Eh
Zero-point correction 0.520518 Eh
Thermal correction to Energy 0.550430 Eh
Thermal correction to Enthalpy 0.551374 Eh
Thermal correction to Gibbs Free Energy 0.454821 Eh
Sum of electronic and zero-point Energies -1170.060563 Eh
Sum of electronic and thermal Energies -1170.030650 Eh
Sum of electronic and thermal Enthalpies -1170.029706 Eh
Sum of electronic and thermal Free Energies -1170.126259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2821 0.8262 1.3329 1.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2582 -145.5286 -153.7246 20.3131 3.2391 0.7410

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