GENERAL INFO

Title: 000256497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36N4O2
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: -1075.51397652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.0130 -5.0972 5.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5784 -159.8381 -156.9065 -11.8466 0.0287 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1075.51397488 Eh
Zero-point correction 0.526450 Eh
Thermal correction to Energy 0.556577 Eh
Thermal correction to Enthalpy 0.557521 Eh
Thermal correction to Gibbs Free Energy 0.460291 Eh
Sum of electronic and zero-point Energies -1074.987525 Eh
Sum of electronic and thermal Energies -1074.957398 Eh
Sum of electronic and thermal Enthalpies -1074.956454 Eh
Sum of electronic and thermal Free Energies -1075.053683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.0057 -5.0972 5.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4532 -159.9630 -158.1642 -11.7864 0.0122 -0.0067

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