GENERAL INFO

Title: 000133435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 O 3
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: -1197.63898724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0178 2.8930 0.7913 3.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0804 -172.4742 -148.9064 9.8758 -2.6961 6.5993

JOB |

Energies

Energy Value Units
SCF Done: -1197.63888935 Eh
Zero-point correction 0.396238 Eh
Thermal correction to Energy 0.422106 Eh
Thermal correction to Enthalpy 0.423051 Eh
Thermal correction to Gibbs Free Energy 0.336800 Eh
Sum of electronic and zero-point Energies -1197.242652 Eh
Sum of electronic and thermal Energies -1197.216783 Eh
Sum of electronic and thermal Enthalpies -1197.215839 Eh
Sum of electronic and thermal Free Energies -1197.302089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3257 -2.6900 -0.6466 3.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1341 -154.8358 -147.7076 7.7492 0.6898 1.3073

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