GENERAL INFO

Title: 000270073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4O5
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: -1331.92791836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5458 -2.4046 1.4096 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6945 -173.6238 -167.4972 -2.9072 20.4795 3.6480

JOB |

Energies

Energy Value Units
SCF Done: -1331.92792365 Eh
Zero-point correction 0.413267 Eh
Thermal correction to Energy 0.441115 Eh
Thermal correction to Enthalpy 0.442059 Eh
Thermal correction to Gibbs Free Energy 0.352741 Eh
Sum of electronic and zero-point Energies -1331.514657 Eh
Sum of electronic and thermal Energies -1331.486808 Eh
Sum of electronic and thermal Enthalpies -1331.485864 Eh
Sum of electronic and thermal Free Energies -1331.575183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3936 -2.3459 1.7375 3.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4896 -172.3409 -169.8946 1.3431 18.5824 4.5552

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