GENERAL INFO

Title: 000261923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168890
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: -1406.96247219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9355 -0.7460 2.1501 5.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3289 -211.6020 -167.9234 -34.0039 9.4815 3.7245

JOB |

Energies

Energy Value Units
SCF Done: -1406.96240152 Eh
Zero-point correction 0.415919 Eh
Thermal correction to Energy 0.443999 Eh
Thermal correction to Enthalpy 0.444943 Eh
Thermal correction to Gibbs Free Energy 0.353383 Eh
Sum of electronic and zero-point Energies -1406.546483 Eh
Sum of electronic and thermal Energies -1406.518403 Eh
Sum of electronic and thermal Enthalpies -1406.517459 Eh
Sum of electronic and thermal Free Energies -1406.609018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9356 -1.4390 1.7620 5.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1613 -223.8584 -169.7321 4.7782 -4.4925 -10.5914

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