GENERAL INFO

Title: 000100849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 4 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1257.22513747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5602 1.1647 2.5561 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5791 -105.8308 -150.1659 40.3230 18.3863 6.3028

JOB |

Energies

Energy Value Units
SCF Done: -1257.22512503 Eh
Zero-point correction 0.439158 Eh
Thermal correction to Energy 0.466660 Eh
Thermal correction to Enthalpy 0.467604 Eh
Thermal correction to Gibbs Free Energy 0.378539 Eh
Sum of electronic and zero-point Energies -1256.785967 Eh
Sum of electronic and thermal Energies -1256.758465 Eh
Sum of electronic and thermal Enthalpies -1256.757521 Eh
Sum of electronic and thermal Free Energies -1256.846586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4094 1.0176 -2.7325 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9318 -109.9335 -149.8668 -41.9236 18.7942 -5.5486

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