GENERAL INFO

Title: 000129322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 5 O 6
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: -1424.25647291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7208 3.4412 -5.8065 9.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8222 -160.1586 -158.2232 -0.9780 6.3998 3.0273

JOB |

Energies

Energy Value Units
SCF Done: -1424.25643343 Eh
Zero-point correction 0.428148 Eh
Thermal correction to Energy 0.458267 Eh
Thermal correction to Enthalpy 0.459211 Eh
Thermal correction to Gibbs Free Energy 0.362492 Eh
Sum of electronic and zero-point Energies -1423.828285 Eh
Sum of electronic and thermal Energies -1423.798166 Eh
Sum of electronic and thermal Enthalpies -1423.797222 Eh
Sum of electronic and thermal Free Energies -1423.893941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8972 2.4518 7.0657 9.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8860 -160.2585 -160.1974 4.2754 -1.3247 4.7208

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