GENERAL INFO

Title: 000296517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N4O4
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: -1219.89394934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 -1.3621 -2.2248 2.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9116 -146.9743 -150.1043 0.5540 -5.1575 3.3764

JOB |

Energies

Energy Value Units
SCF Done: -1219.89394997 Eh
Zero-point correction 0.428709 Eh
Thermal correction to Energy 0.455448 Eh
Thermal correction to Enthalpy 0.456392 Eh
Thermal correction to Gibbs Free Energy 0.369522 Eh
Sum of electronic and zero-point Energies -1219.465241 Eh
Sum of electronic and thermal Energies -1219.438502 Eh
Sum of electronic and thermal Enthalpies -1219.437558 Eh
Sum of electronic and thermal Free Energies -1219.524428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3951 -0.2622 1.3813 2.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4609 -151.8749 -153.6729 4.8616 -5.7213 2.9868

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