GENERAL INFO

Title: 000270226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N6O2
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: -1219.38796790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8904 0.5706 2.7556 8.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2747 -135.0822 -163.0335 -7.8465 -4.3034 2.0035

JOB |

Energies

Energy Value Units
SCF Done: -1219.38800129 Eh
Zero-point correction 0.478649 Eh
Thermal correction to Energy 0.507251 Eh
Thermal correction to Enthalpy 0.508195 Eh
Thermal correction to Gibbs Free Energy 0.416618 Eh
Sum of electronic and zero-point Energies -1218.909353 Eh
Sum of electronic and thermal Energies -1218.880750 Eh
Sum of electronic and thermal Enthalpies -1218.879806 Eh
Sum of electronic and thermal Free Energies -1218.971384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0234 8.3229 -0.9609 8.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4982 -173.1102 -161.6004 -3.1693 0.2645 1.5683

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