GENERAL INFO

Title: 000287051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N7O
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: -1121.06330175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0173 -3.2307 1.9846 4.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0135 -137.4547 -152.3245 -3.7139 -15.8182 4.6611

JOB |

Energies

Energy Value Units
SCF Done: -1121.06316983 Eh
Zero-point correction 0.434254 Eh
Thermal correction to Energy 0.460385 Eh
Thermal correction to Enthalpy 0.461329 Eh
Thermal correction to Gibbs Free Energy 0.376247 Eh
Sum of electronic and zero-point Energies -1120.628916 Eh
Sum of electronic and thermal Energies -1120.602785 Eh
Sum of electronic and thermal Enthalpies -1120.601841 Eh
Sum of electronic and thermal Free Energies -1120.686922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9946 2.8810 2.4920 4.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4454 -136.3936 -153.9348 -6.6470 14.3089 -1.7154

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