GENERAL INFO

Title: 000002338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 5 O 4
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: -1276.36475853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6414 2.9227 -1.4288 4.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5226 -154.8264 -157.0175 -24.1859 13.3773 4.8300

JOB |

Energies

Energy Value Units
SCF Done: -1276.36484533 Eh
Zero-point correction 0.465021 Eh
Thermal correction to Energy 0.495213 Eh
Thermal correction to Enthalpy 0.496157 Eh
Thermal correction to Gibbs Free Energy 0.397353 Eh
Sum of electronic and zero-point Energies -1275.899825 Eh
Sum of electronic and thermal Energies -1275.869632 Eh
Sum of electronic and thermal Enthalpies -1275.868688 Eh
Sum of electronic and thermal Free Energies -1275.967493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1747 -2.1261 -1.3788 4.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0312 -167.9804 -153.2059 -18.9477 -9.9309 -4.6968

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