GENERAL INFO

Title: 000195379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 8 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: -1590.13115033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6899 6.5860 2.1708 18.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6947 -160.9436 -197.9400 -4.1667 -2.5686 8.3944

JOB |

Energies

Energy Value Units
SCF Done: -1590.13116368 Eh
Zero-point correction 0.479367 Eh
Thermal correction to Energy 0.512092 Eh
Thermal correction to Enthalpy 0.513037 Eh
Thermal correction to Gibbs Free Energy 0.414436 Eh
Sum of electronic and zero-point Energies -1589.651797 Eh
Sum of electronic and thermal Energies -1589.619071 Eh
Sum of electronic and thermal Enthalpies -1589.618127 Eh
Sum of electronic and thermal Free Energies -1589.716728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5374 7.2709 0.5236 18.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2014 -158.1229 -199.8640 -4.0964 0.6924 0.6826

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