GENERAL INFO

Title: 000147956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80545
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: -993.187960449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4277 -1.5200 -0.2772 2.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1605 -119.6747 -144.6831 -1.8158 -2.2938 2.1320

JOB |

Energies

Energy Value Units
SCF Done: -993.187946339 Eh
Zero-point correction 0.390613 Eh
Thermal correction to Energy 0.414189 Eh
Thermal correction to Enthalpy 0.415133 Eh
Thermal correction to Gibbs Free Energy 0.336219 Eh
Sum of electronic and zero-point Energies -992.797334 Eh
Sum of electronic and thermal Energies -992.773757 Eh
Sum of electronic and thermal Enthalpies -992.772813 Eh
Sum of electronic and thermal Free Energies -992.851728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4655 1.4901 0.2406 2.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0418 -119.8347 -144.6813 0.9431 0.0681 2.3839

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