GENERAL INFO

Title: 000235213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4O6
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: -1407.05197162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.7919 -0.9298 7.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3662 -179.2847 -171.3111 16.2788 -9.4030 0.7552

JOB |

Energies

Energy Value Units
SCF Done: -1407.05200866 Eh
Zero-point correction 0.419789 Eh
Thermal correction to Energy 0.447759 Eh
Thermal correction to Enthalpy 0.448703 Eh
Thermal correction to Gibbs Free Energy 0.360160 Eh
Sum of electronic and zero-point Energies -1406.632220 Eh
Sum of electronic and thermal Energies -1406.604250 Eh
Sum of electronic and thermal Enthalpies -1406.603306 Eh
Sum of electronic and thermal Free Energies -1406.691849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3474 -7.4849 -0.2260 7.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8327 -191.5186 -171.6552 13.9850 7.7866 -2.3190

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