GENERAL INFO

Title: 000212409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H37N3O2
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: -1021.43535292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8972 1.8069 1.0812 2.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3386 -145.5140 -146.1100 12.9831 1.0733 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -1021.43520417 Eh
Zero-point correction 0.534225 Eh
Thermal correction to Energy 0.561688 Eh
Thermal correction to Enthalpy 0.562632 Eh
Thermal correction to Gibbs Free Energy 0.471635 Eh
Sum of electronic and zero-point Energies -1020.900979 Eh
Sum of electronic and thermal Energies -1020.873517 Eh
Sum of electronic and thermal Enthalpies -1020.872572 Eh
Sum of electronic and thermal Free Energies -1020.963569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9663 1.9014 -0.7408 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3167 -144.9306 -146.1221 -13.1370 -1.0862 -0.0334

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