GENERAL INFO

Title: 000072840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -954.095193122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2857 5.2484 -0.5110 8.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2605 -128.5472 -125.5693 -17.5950 1.5679 -0.8189

JOB |

Energies

Energy Value Units
SCF Done: -954.095163111 Eh
Zero-point correction 0.375916 Eh
Thermal correction to Energy 0.398830 Eh
Thermal correction to Enthalpy 0.399774 Eh
Thermal correction to Gibbs Free Energy 0.318803 Eh
Sum of electronic and zero-point Energies -953.719247 Eh
Sum of electronic and thermal Energies -953.696333 Eh
Sum of electronic and thermal Enthalpies -953.695389 Eh
Sum of electronic and thermal Free Energies -953.776360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2010 5.3557 0.5920 8.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3103 -128.9188 -125.5604 19.4890 2.0693 0.7135

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