GENERAL INFO

Title: 000265615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O2
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: -1068.42956077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3993 2.0068 0.5253 4.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1738 -142.4922 -141.6056 0.7221 1.6836 1.7885

JOB |

Energies

Energy Value Units
SCF Done: -1068.42958040 Eh
Zero-point correction 0.401780 Eh
Thermal correction to Energy 0.423268 Eh
Thermal correction to Enthalpy 0.424212 Eh
Thermal correction to Gibbs Free Energy 0.350813 Eh
Sum of electronic and zero-point Energies -1068.027800 Eh
Sum of electronic and thermal Energies -1068.006312 Eh
Sum of electronic and thermal Enthalpies -1068.005368 Eh
Sum of electronic and thermal Free Energies -1068.078767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4107 -1.9599 -0.6017 4.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3603 -142.6190 -141.4116 -0.5703 -1.6192 1.7708

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