GENERAL INFO

Title: 000186242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1668.65786537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1060 3.7608 -5.5211 6.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1667 -231.3151 -174.5986 -26.9976 12.1896 3.5838

JOB |

Energies

Energy Value Units
SCF Done: -1668.65786314 Eh
Zero-point correction 0.454627 Eh
Thermal correction to Energy 0.486374 Eh
Thermal correction to Enthalpy 0.487318 Eh
Thermal correction to Gibbs Free Energy 0.389802 Eh
Sum of electronic and zero-point Energies -1668.203236 Eh
Sum of electronic and thermal Energies -1668.171489 Eh
Sum of electronic and thermal Enthalpies -1668.170545 Eh
Sum of electronic and thermal Free Energies -1668.268061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3421 -0.9806 -6.5638 6.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8903 -219.6122 -190.6790 -16.7292 -19.8194 -25.6161

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