GENERAL INFO

Title: 000170012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1475.70741919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4508 -1.3792 -2.0550 4.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7151 -159.0618 -183.2950 26.5169 -51.7473 -4.6409

JOB |

Energies

Energy Value Units
SCF Done: -1475.70737646 Eh
Zero-point correction 0.446333 Eh
Thermal correction to Energy 0.476581 Eh
Thermal correction to Enthalpy 0.477525 Eh
Thermal correction to Gibbs Free Energy 0.382842 Eh
Sum of electronic and zero-point Energies -1475.261043 Eh
Sum of electronic and thermal Energies -1475.230796 Eh
Sum of electronic and thermal Enthalpies -1475.229852 Eh
Sum of electronic and thermal Free Energies -1475.324535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3919 1.2616 -2.2209 4.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5136 -161.5991 -183.9783 33.8788 47.3246 -1.4746

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