GENERAL INFO

Title: 000243863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34N4O2
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: -1074.32422409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8916 -0.5434 4.1798 8.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3819 -131.5935 -155.2321 -3.1260 8.1735 0.9599

JOB |

Energies

Energy Value Units
SCF Done: -1074.32404948 Eh
Zero-point correction 0.503531 Eh
Thermal correction to Energy 0.532543 Eh
Thermal correction to Enthalpy 0.533488 Eh
Thermal correction to Gibbs Free Energy 0.443458 Eh
Sum of electronic and zero-point Energies -1073.820518 Eh
Sum of electronic and thermal Energies -1073.791506 Eh
Sum of electronic and thermal Enthalpies -1073.790562 Eh
Sum of electronic and thermal Free Energies -1073.880591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7641 3.5320 2.6502 8.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1536 -136.3544 -151.2917 -7.3743 -9.4461 -3.7845

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