GENERAL INFO

Title: 000268389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N4O2
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: -1222.88623354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0144 -146.3256 -173.7637 -30.3423 -4.4162 1.8379

JOB |

Energies

Energy Value Units
SCF Done: -1222.88623785 Eh
Zero-point correction 0.462766 Eh
Thermal correction to Energy 0.490279 Eh
Thermal correction to Enthalpy 0.491223 Eh
Thermal correction to Gibbs Free Energy 0.401683 Eh
Sum of electronic and zero-point Energies -1222.423472 Eh
Sum of electronic and thermal Energies -1222.395959 Eh
Sum of electronic and thermal Enthalpies -1222.395015 Eh
Sum of electronic and thermal Free Energies -1222.484554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4584 -149.8066 -173.8317 29.4668 -1.4165 0.9620

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