GENERAL INFO

Title: 000267016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N4O4
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: -1258.99390361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 -2.4547 0.0474 2.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9987 -153.5522 -151.7797 -0.3526 -27.3381 0.0454

JOB |

Energies

Energy Value Units
SCF Done: -1258.99374012 Eh
Zero-point correction 0.449990 Eh
Thermal correction to Energy 0.477448 Eh
Thermal correction to Enthalpy 0.478392 Eh
Thermal correction to Gibbs Free Energy 0.389616 Eh
Sum of electronic and zero-point Energies -1258.543750 Eh
Sum of electronic and thermal Energies -1258.516292 Eh
Sum of electronic and thermal Enthalpies -1258.515348 Eh
Sum of electronic and thermal Free Energies -1258.604124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 -2.4550 0.0220 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0389 -154.1516 -157.7369 -0.1663 -28.0144 0.0787

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