GENERAL INFO

Title: 000112525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 4 O 3
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: -992.510489088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6316 -0.5686 -2.7033 4.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7447 -111.0752 -132.8554 -7.2411 3.2850 5.9087

JOB |

Energies

Energy Value Units
SCF Done: -992.510470159 Eh
Zero-point correction 0.399337 Eh
Thermal correction to Energy 0.422668 Eh
Thermal correction to Enthalpy 0.423613 Eh
Thermal correction to Gibbs Free Energy 0.344339 Eh
Sum of electronic and zero-point Energies -992.111133 Eh
Sum of electronic and thermal Energies -992.087802 Eh
Sum of electronic and thermal Enthalpies -992.086858 Eh
Sum of electronic and thermal Free Energies -992.166132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9419 0.4523 2.2532 4.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9073 -115.8195 -130.7374 7.5017 4.4616 -8.3046

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