GENERAL INFO

Title: 000131337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 4 O 2
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: -1069.56071661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5190 0.2230 -0.7341 4.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3711 -145.8848 -142.7783 2.8202 -1.6354 -0.8443

JOB |

Energies

Energy Value Units
SCF Done: -1069.56071126 Eh
Zero-point correction 0.418783 Eh
Thermal correction to Energy 0.443626 Eh
Thermal correction to Enthalpy 0.444570 Eh
Thermal correction to Gibbs Free Energy 0.360920 Eh
Sum of electronic and zero-point Energies -1069.141929 Eh
Sum of electronic and thermal Energies -1069.117086 Eh
Sum of electronic and thermal Enthalpies -1069.116142 Eh
Sum of electronic and thermal Free Energies -1069.199791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5121 0.1353 0.7959 4.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1179 -145.8211 -142.8426 -2.8439 -1.7850 0.7766

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