GENERAL INFO

Title: 000130665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 6 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: -1591.38935670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9543 -2.1823 -1.7342 17.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2983 -168.7734 -193.9134 -16.0066 27.6637 6.9309

JOB |

Energies

Energy Value Units
SCF Done: -1591.38930165 Eh
Zero-point correction 0.418900 Eh
Thermal correction to Energy 0.450053 Eh
Thermal correction to Enthalpy 0.450997 Eh
Thermal correction to Gibbs Free Energy 0.349893 Eh
Sum of electronic and zero-point Energies -1590.970401 Eh
Sum of electronic and thermal Energies -1590.939248 Eh
Sum of electronic and thermal Enthalpies -1590.938304 Eh
Sum of electronic and thermal Free Energies -1591.039409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8774 2.7721 -1.6418 17.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6553 -172.0839 -193.1182 -14.0713 -23.6267 -10.8381

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