GENERAL INFO

Title: 000085867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 4 O 2
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: -994.504086375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.1837 -0.0069 0.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9905 -113.1212 -161.8627 0.0671 8.5491 -0.6241

JOB |

Energies

Energy Value Units
SCF Done: -994.503955055 Eh
Zero-point correction 0.416617 Eh
Thermal correction to Energy 0.443826 Eh
Thermal correction to Enthalpy 0.444771 Eh
Thermal correction to Gibbs Free Energy 0.359780 Eh
Sum of electronic and zero-point Energies -994.087338 Eh
Sum of electronic and thermal Energies -994.060129 Eh
Sum of electronic and thermal Enthalpies -994.059185 Eh
Sum of electronic and thermal Free Energies -994.144175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.1834 -0.0051 0.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9335 -113.2105 -155.9306 -0.0477 16.2149 -0.0108

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