GENERAL INFO

Title: 000149943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1068.28044193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4650 -2.1673 0.9756 3.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9418 -152.2055 -144.0398 4.0413 -3.6222 1.8570

JOB |

Energies

Energy Value Units
SCF Done: -1068.28045789 Eh
Zero-point correction 0.397491 Eh
Thermal correction to Energy 0.420134 Eh
Thermal correction to Enthalpy 0.421078 Eh
Thermal correction to Gibbs Free Energy 0.343342 Eh
Sum of electronic and zero-point Energies -1067.882967 Eh
Sum of electronic and thermal Energies -1067.860324 Eh
Sum of electronic and thermal Enthalpies -1067.859380 Eh
Sum of electronic and thermal Free Energies -1067.937116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6650 2.0193 -0.7400 3.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2746 -152.7196 -143.8478 -1.4080 2.6893 1.3379

Report data Creative Commons License
This HTML file Creative Commons License