GENERAL INFO

Title: 000244887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34N4O2
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: -1074.29930487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0098 0.1727 0.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4030 -157.5972 -148.7854 -12.5234 -0.4574 -0.2842

JOB |

Energies

Energy Value Units
SCF Done: -1074.29932392 Eh
Zero-point correction 0.501327 Eh
Thermal correction to Energy 0.531437 Eh
Thermal correction to Enthalpy 0.532381 Eh
Thermal correction to Gibbs Free Energy 0.435464 Eh
Sum of electronic and zero-point Energies -1073.797997 Eh
Sum of electronic and thermal Energies -1073.767887 Eh
Sum of electronic and thermal Enthalpies -1073.766943 Eh
Sum of electronic and thermal Free Energies -1073.863860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.1729 -0.0035 0.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7377 -148.5842 -157.2717 -0.0218 13.1677 0.0296

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