GENERAL INFO

Title: 000296556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N5O
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: -1047.27343294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4950 0.6988 3.7766 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1976 -139.0973 -146.4171 33.1010 -1.9945 0.1603

JOB |

Energies

Energy Value Units
SCF Done: -1047.27343357 Eh
Zero-point correction 0.384146 Eh
Thermal correction to Energy 0.408307 Eh
Thermal correction to Enthalpy 0.409251 Eh
Thermal correction to Gibbs Free Energy 0.324101 Eh
Sum of electronic and zero-point Energies -1046.889287 Eh
Sum of electronic and thermal Energies -1046.865127 Eh
Sum of electronic and thermal Enthalpies -1046.864182 Eh
Sum of electronic and thermal Free Energies -1046.949333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3048 3.7668 1.0477 4.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6844 -145.2433 -142.4873 4.7713 -32.9676 -1.9384

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