GENERAL INFO

Title: 000218051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O
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: -993.164841779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3996 5.5652 -0.0095 5.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4259 -126.0835 -137.8643 3.1199 -5.5689 0.9046

JOB |

Energies

Energy Value Units
SCF Done: -993.164779818 Eh
Zero-point correction 0.392765 Eh
Thermal correction to Energy 0.413998 Eh
Thermal correction to Enthalpy 0.414942 Eh
Thermal correction to Gibbs Free Energy 0.339767 Eh
Sum of electronic and zero-point Energies -992.772015 Eh
Sum of electronic and thermal Energies -992.750782 Eh
Sum of electronic and thermal Enthalpies -992.749838 Eh
Sum of electronic and thermal Free Energies -992.825013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3317 5.5296 -0.6623 5.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7922 -126.6290 -137.7604 0.8770 -5.6489 -0.5255

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