GENERAL INFO

Title: 000147975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1218.58113876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5028 0.3367 0.4469 2.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4686 -134.9328 -148.5007 22.4515 -10.1638 4.8639

JOB |

Energies

Energy Value Units
SCF Done: -1218.58114492 Eh
Zero-point correction 0.402850 Eh
Thermal correction to Energy 0.429620 Eh
Thermal correction to Enthalpy 0.430564 Eh
Thermal correction to Gibbs Free Energy 0.342965 Eh
Sum of electronic and zero-point Energies -1218.178295 Eh
Sum of electronic and thermal Energies -1218.151525 Eh
Sum of electronic and thermal Enthalpies -1218.150581 Eh
Sum of electronic and thermal Free Energies -1218.238179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5055 -0.3553 0.4165 2.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7665 -134.8123 -148.8435 21.5779 10.0397 -4.9139

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