GENERAL INFO

Title: 000239153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O
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: -937.864581917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 -3.5000 -0.6489 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0310 -114.6736 -132.2841 2.3546 -5.0301 2.3012

JOB |

Energies

Energy Value Units
SCF Done: -937.864549709 Eh
Zero-point correction 0.372814 Eh
Thermal correction to Energy 0.396009 Eh
Thermal correction to Enthalpy 0.396954 Eh
Thermal correction to Gibbs Free Energy 0.318922 Eh
Sum of electronic and zero-point Energies -937.491736 Eh
Sum of electronic and thermal Energies -937.468540 Eh
Sum of electronic and thermal Enthalpies -937.467596 Eh
Sum of electronic and thermal Free Energies -937.545627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1219 -3.5564 0.1061 3.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6837 -114.6131 -132.8430 -0.3752 -3.7396 0.1400

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