GENERAL INFO

Title: 000252873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N4O2
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: -956.584355487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3447 -0.4842 0.8307 1.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5829 -119.4239 -120.7843 -1.2854 6.5304 -0.0662

JOB |

Energies

Energy Value Units
SCF Done: -956.584338430 Eh
Zero-point correction 0.425109 Eh
Thermal correction to Energy 0.447409 Eh
Thermal correction to Enthalpy 0.448353 Eh
Thermal correction to Gibbs Free Energy 0.373373 Eh
Sum of electronic and zero-point Energies -956.159230 Eh
Sum of electronic and thermal Energies -956.136929 Eh
Sum of electronic and thermal Enthalpies -956.135985 Eh
Sum of electronic and thermal Free Energies -956.210965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3599 -0.5061 0.8105 1.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3017 -119.3873 -121.1513 -1.3624 8.2152 -0.0114

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