GENERAL INFO

Title: 000131477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 4
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: -1141.41068254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5659 -1.9767 2.3588 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2498 -140.0444 -155.9758 -4.2533 -5.7819 -5.5065

JOB |

Energies

Energy Value Units
SCF Done: -1141.41075571 Eh
Zero-point correction 0.373300 Eh
Thermal correction to Energy 0.397431 Eh
Thermal correction to Enthalpy 0.398375 Eh
Thermal correction to Gibbs Free Energy 0.314640 Eh
Sum of electronic and zero-point Energies -1141.037456 Eh
Sum of electronic and thermal Energies -1141.013325 Eh
Sum of electronic and thermal Enthalpies -1141.012381 Eh
Sum of electronic and thermal Free Energies -1141.096115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1623 1.4999 -2.7413 3.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3486 -141.3909 -152.6232 -12.1926 0.2687 -8.9724

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