GENERAL INFO

Title: 000290374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N4O2
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: -1225.32603046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0003 -0.6384 0.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4872 -150.1064 -167.7758 -6.5641 -0.0079 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -1225.32600044 Eh
Zero-point correction 0.510149 Eh
Thermal correction to Energy 0.538206 Eh
Thermal correction to Enthalpy 0.539150 Eh
Thermal correction to Gibbs Free Energy 0.445377 Eh
Sum of electronic and zero-point Energies -1224.815852 Eh
Sum of electronic and thermal Energies -1224.787795 Eh
Sum of electronic and thermal Enthalpies -1224.786850 Eh
Sum of electronic and thermal Free Energies -1224.880623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0014 0.6383 0.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1881 -150.4038 -167.8001 8.1430 -0.0029 -0.0011

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