GENERAL INFO

Title: 000280013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O
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: -1069.38257752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9203 -1.3417 -0.2578 1.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9967 -153.7695 -143.8201 5.6361 -0.4514 -0.1886

JOB |

Energies

Energy Value Units
SCF Done: -1069.38259934 Eh
Zero-point correction 0.403071 Eh
Thermal correction to Energy 0.427599 Eh
Thermal correction to Enthalpy 0.428543 Eh
Thermal correction to Gibbs Free Energy 0.348649 Eh
Sum of electronic and zero-point Energies -1068.979528 Eh
Sum of electronic and thermal Energies -1068.955000 Eh
Sum of electronic and thermal Enthalpies -1068.954056 Eh
Sum of electronic and thermal Free Energies -1069.033950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 1.3288 0.3570 1.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3817 -151.8665 -145.5809 5.3722 3.0111 -3.7948

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