GENERAL INFO

Title: 000103633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83632
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: -994.590381619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.2908 -0.0643 0.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8102 -133.2420 -139.3104 16.7678 -17.5126 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -994.590372149 Eh
Zero-point correction 0.427877 Eh
Thermal correction to Energy 0.452102 Eh
Thermal correction to Enthalpy 0.453047 Eh
Thermal correction to Gibbs Free Energy 0.371870 Eh
Sum of electronic and zero-point Energies -994.162496 Eh
Sum of electronic and thermal Energies -994.138270 Eh
Sum of electronic and thermal Enthalpies -994.137326 Eh
Sum of electronic and thermal Free Energies -994.218503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.2882 0.0746 0.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6494 -132.3842 -139.3533 -17.9871 16.8392 0.4434

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