GENERAL INFO

Title: 000258671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O2
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: -1011.87828297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1134 2.4290 -1.9466 5.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3663 -136.7918 -128.0791 -4.9197 -16.1224 2.9754

JOB |

Energies

Energy Value Units
SCF Done: -1011.87820260 Eh
Zero-point correction 0.360207 Eh
Thermal correction to Energy 0.381137 Eh
Thermal correction to Enthalpy 0.382082 Eh
Thermal correction to Gibbs Free Energy 0.307350 Eh
Sum of electronic and zero-point Energies -1011.517996 Eh
Sum of electronic and thermal Energies -1011.497065 Eh
Sum of electronic and thermal Enthalpies -1011.496121 Eh
Sum of electronic and thermal Free Energies -1011.570852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1141 -1.3359 2.8117 5.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8564 -127.1546 -138.0854 16.6081 0.4300 0.5724

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