GENERAL INFO

Title: 000188185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 6 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: -1593.51656496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3419 3.9937 7.1927 8.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6569 -211.9684 -177.9565 26.2816 20.6573 -5.6791

JOB |

Energies

Energy Value Units
SCF Done: -1593.51656577 Eh
Zero-point correction 0.451007 Eh
Thermal correction to Energy 0.481839 Eh
Thermal correction to Enthalpy 0.482783 Eh
Thermal correction to Gibbs Free Energy 0.386715 Eh
Sum of electronic and zero-point Energies -1593.065559 Eh
Sum of electronic and thermal Energies -1593.034727 Eh
Sum of electronic and thermal Enthalpies -1593.033783 Eh
Sum of electronic and thermal Free Energies -1593.129851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6025 -0.1491 -8.2102 8.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8232 -201.0867 -194.1753 -12.2260 -27.6325 -18.9120

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