GENERAL INFO

Title: 000016380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10962
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: -1475.71293476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 -3.2067 -4.5717 6.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1559 -170.1611 -181.3088 48.0120 -21.7855 -3.7747

JOB |

Energies

Energy Value Units
SCF Done: -1475.71280910 Eh
Zero-point correction 0.446714 Eh
Thermal correction to Energy 0.476636 Eh
Thermal correction to Enthalpy 0.477581 Eh
Thermal correction to Gibbs Free Energy 0.384642 Eh
Sum of electronic and zero-point Energies -1475.266095 Eh
Sum of electronic and thermal Energies -1475.236173 Eh
Sum of electronic and thermal Enthalpies -1475.235228 Eh
Sum of electronic and thermal Free Energies -1475.328167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2668 -2.6413 -4.9584 6.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8656 -173.2069 -183.6714 48.9491 -17.7079 -0.8448

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