GENERAL INFO

Title: 000015249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -995.765625061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0055 0.0133 0.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1876 -145.5596 -130.8364 55.6152 -23.4346 7.5301

JOB |

Energies

Energy Value Units
SCF Done: -995.765385960 Eh
Zero-point correction 0.449755 Eh
Thermal correction to Energy 0.475394 Eh
Thermal correction to Enthalpy 0.476338 Eh
Thermal correction to Gibbs Free Energy 0.385886 Eh
Sum of electronic and zero-point Energies -995.315631 Eh
Sum of electronic and thermal Energies -995.289992 Eh
Sum of electronic and thermal Enthalpies -995.289048 Eh
Sum of electronic and thermal Free Energies -995.379500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0032 0.0139 0.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4563 -148.3133 -130.8180 58.1629 14.0694 -9.0628

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