GENERAL INFO

Title: 000206749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O2
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: -1013.05666833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9556 1.2512 -0.1799 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5039 -132.0735 -138.7756 3.1671 9.0005 4.5262

JOB |

Energies

Energy Value Units
SCF Done: -1013.05665564 Eh
Zero-point correction 0.380809 Eh
Thermal correction to Energy 0.402574 Eh
Thermal correction to Enthalpy 0.403519 Eh
Thermal correction to Gibbs Free Energy 0.327097 Eh
Sum of electronic and zero-point Energies -1012.675847 Eh
Sum of electronic and thermal Energies -1012.654081 Eh
Sum of electronic and thermal Enthalpies -1012.653137 Eh
Sum of electronic and thermal Free Energies -1012.729559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9453 -1.2813 -0.1896 4.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2022 -132.2611 -138.4151 2.6896 -9.1766 -4.6049

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