GENERAL INFO

Title: 000241101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O2
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: -995.778322853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 0.0053 0.0003 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7152 -129.2720 -140.6170 -13.5498 48.1144 3.7391

JOB |

Energies

Energy Value Units
SCF Done: -995.778259204 Eh
Zero-point correction 0.449497 Eh
Thermal correction to Energy 0.475777 Eh
Thermal correction to Enthalpy 0.476721 Eh
Thermal correction to Gibbs Free Energy 0.382942 Eh
Sum of electronic and zero-point Energies -995.328762 Eh
Sum of electronic and thermal Energies -995.302483 Eh
Sum of electronic and thermal Enthalpies -995.301538 Eh
Sum of electronic and thermal Free Energies -995.395318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.0052 0.0011 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5263 -131.2776 -136.8131 -21.2416 -45.4096 -5.3661

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