GENERAL INFO

Title: 000173614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 5 O 2
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: -1124.82076779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9797 1.5647 -2.4045 4.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1281 -141.2667 -156.2522 32.0808 -0.1535 -2.0736

JOB |

Energies

Energy Value Units
SCF Done: -1124.82074801 Eh
Zero-point correction 0.437639 Eh
Thermal correction to Energy 0.461907 Eh
Thermal correction to Enthalpy 0.462851 Eh
Thermal correction to Gibbs Free Energy 0.380614 Eh
Sum of electronic and zero-point Energies -1124.383109 Eh
Sum of electronic and thermal Energies -1124.358841 Eh
Sum of electronic and thermal Enthalpies -1124.357897 Eh
Sum of electronic and thermal Free Energies -1124.440134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0079 -1.5980 2.3468 4.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0321 -141.2620 -156.2032 -32.3307 0.2555 -2.2689

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