GENERAL INFO

Title: 000105388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 5 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: -1575.14301452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5625 -4.2115 -0.9817 14.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1912 -226.1066 -176.6582 -10.3107 -3.7774 0.7467

JOB |

Energies

Energy Value Units
SCF Done: -1575.14298177 Eh
Zero-point correction 0.423247 Eh
Thermal correction to Energy 0.456732 Eh
Thermal correction to Enthalpy 0.457677 Eh
Thermal correction to Gibbs Free Energy 0.348878 Eh
Sum of electronic and zero-point Energies -1574.719734 Eh
Sum of electronic and thermal Energies -1574.686249 Eh
Sum of electronic and thermal Enthalpies -1574.685305 Eh
Sum of electronic and thermal Free Energies -1574.794104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9048 2.5814 -1.6288 14.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9172 -221.6362 -178.3380 -7.5872 4.1573 9.4082

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