GENERAL INFO

Title: 000218081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O2
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: -1068.29883880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3003 3.5844 0.2156 3.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7143 -124.5223 -141.2329 22.0471 1.0555 4.6080

JOB |

Energies

Energy Value Units
SCF Done: -1068.29870072 Eh
Zero-point correction 0.395887 Eh
Thermal correction to Energy 0.418474 Eh
Thermal correction to Enthalpy 0.419418 Eh
Thermal correction to Gibbs Free Energy 0.339858 Eh
Sum of electronic and zero-point Energies -1067.902814 Eh
Sum of electronic and thermal Energies -1067.880226 Eh
Sum of electronic and thermal Enthalpies -1067.879282 Eh
Sum of electronic and thermal Free Energies -1067.958842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3047 3.5707 0.3738 3.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7706 -123.5491 -142.2047 -21.4110 -2.3828 -1.4138

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