GENERAL INFO

Title: 000100913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -917.379684878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0806 -4.4329 -0.0364 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6534 -90.7982 -116.8634 0.7903 -36.6334 0.9543

JOB |

Energies

Energy Value Units
SCF Done: -917.379668143 Eh
Zero-point correction 0.393451 Eh
Thermal correction to Energy 0.418318 Eh
Thermal correction to Enthalpy 0.419262 Eh
Thermal correction to Gibbs Free Energy 0.332906 Eh
Sum of electronic and zero-point Energies -916.986217 Eh
Sum of electronic and thermal Energies -916.961350 Eh
Sum of electronic and thermal Enthalpies -916.960406 Eh
Sum of electronic and thermal Free Energies -917.046762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 4.4337 0.0206 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6502 -90.0203 -117.8850 -0.5524 36.7784 0.0109

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