GENERAL INFO

Title: 000212399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35N3O2
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: -1020.23321524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1439 1.7248 -0.5950 2.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6311 -143.0354 -145.3192 13.2978 -4.9348 1.7932

JOB |

Energies

Energy Value Units
SCF Done: -1020.23308701 Eh
Zero-point correction 0.515743 Eh
Thermal correction to Energy 0.541696 Eh
Thermal correction to Enthalpy 0.542640 Eh
Thermal correction to Gibbs Free Energy 0.456862 Eh
Sum of electronic and zero-point Energies -1019.717344 Eh
Sum of electronic and thermal Energies -1019.691391 Eh
Sum of electronic and thermal Enthalpies -1019.690447 Eh
Sum of electronic and thermal Free Energies -1019.776225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2372 -1.4155 0.9582 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2311 -142.0947 -144.7427 -11.2661 8.8065 -0.2045

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