GENERAL INFO

Title: 000183277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 1
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: -993.241961371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4218 0.7067 1.0113 1.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9385 -145.1268 -140.0771 -4.6944 9.5710 -2.6095

JOB |

Energies

Energy Value Units
SCF Done: -993.241945416 Eh
Zero-point correction 0.393613 Eh
Thermal correction to Energy 0.416485 Eh
Thermal correction to Enthalpy 0.417429 Eh
Thermal correction to Gibbs Free Energy 0.340750 Eh
Sum of electronic and zero-point Energies -992.848332 Eh
Sum of electronic and thermal Energies -992.825460 Eh
Sum of electronic and thermal Enthalpies -992.824516 Eh
Sum of electronic and thermal Free Energies -992.901195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4553 0.0407 1.1931 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8054 -142.1553 -141.7660 11.4340 6.4464 -0.0651

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