GENERAL INFO

Title: 000284233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N6O
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: -1105.02231663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5855 -1.6293 0.1082 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1120 -149.7714 -146.7274 -28.6430 -0.1175 -0.2963

JOB |

Energies

Energy Value Units
SCF Done: -1105.02222239 Eh
Zero-point correction 0.445111 Eh
Thermal correction to Energy 0.471444 Eh
Thermal correction to Enthalpy 0.472388 Eh
Thermal correction to Gibbs Free Energy 0.386608 Eh
Sum of electronic and zero-point Energies -1104.577111 Eh
Sum of electronic and thermal Energies -1104.550779 Eh
Sum of electronic and thermal Enthalpies -1104.549835 Eh
Sum of electronic and thermal Free Energies -1104.635614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5975 1.5997 0.1694 3.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6484 -150.2496 -146.8513 27.7947 4.6742 -0.6651

Report data Creative Commons License
This HTML file Creative Commons License