GENERAL INFO

Title: 000128533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66048
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: -1475.73711972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2191 6.6358 3.6097 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8234 -211.5087 -176.2235 -44.3737 -25.3983 -20.1834

JOB |

Energies

Energy Value Units
SCF Done: -1475.73702687 Eh
Zero-point correction 0.447269 Eh
Thermal correction to Energy 0.477784 Eh
Thermal correction to Enthalpy 0.478728 Eh
Thermal correction to Gibbs Free Energy 0.382451 Eh
Sum of electronic and zero-point Energies -1475.289757 Eh
Sum of electronic and thermal Energies -1475.259243 Eh
Sum of electronic and thermal Enthalpies -1475.258298 Eh
Sum of electronic and thermal Free Energies -1475.354576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 -6.7423 -3.2634 7.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5181 -166.7805 -178.6986 53.8228 29.3340 -11.2754

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