GENERAL INFO

Title: 000225074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N4O3
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: -1147.15049088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0190 -0.3849 0.0127 6.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5462 -156.8111 -149.6206 3.6317 -0.0936 0.1019

JOB |

Energies

Energy Value Units
SCF Done: -1147.15049054 Eh
Zero-point correction 0.466184 Eh
Thermal correction to Energy 0.494987 Eh
Thermal correction to Enthalpy 0.495931 Eh
Thermal correction to Gibbs Free Energy 0.402604 Eh
Sum of electronic and zero-point Energies -1146.684307 Eh
Sum of electronic and thermal Energies -1146.655503 Eh
Sum of electronic and thermal Enthalpies -1146.654559 Eh
Sum of electronic and thermal Free Energies -1146.747887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0193 -0.3800 -0.0017 6.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7164 -156.8040 -149.6191 -3.6912 -0.0043 0.0082

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