GENERAL INFO

Title: 000265343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N4O
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: -881.380027304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2090 -4.4955 -0.7657 5.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4939 -124.3771 -122.5354 8.2335 -3.4651 -5.2099

JOB |

Energies

Energy Value Units
SCF Done: -881.379993178 Eh
Zero-point correction 0.417147 Eh
Thermal correction to Energy 0.438799 Eh
Thermal correction to Enthalpy 0.439743 Eh
Thermal correction to Gibbs Free Energy 0.364725 Eh
Sum of electronic and zero-point Energies -880.962846 Eh
Sum of electronic and thermal Energies -880.941194 Eh
Sum of electronic and thermal Enthalpies -880.940250 Eh
Sum of electronic and thermal Free Energies -881.015269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2309 3.6408 2.7273 5.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4397 -120.3476 -126.9826 -8.5397 -0.6549 -3.7547

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