GENERAL INFO

Title: 000103898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 5 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: -1575.04763837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7206 3.6641 -0.2362 5.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6189 -186.2781 -208.3700 36.1188 -10.7923 10.2561

JOB |

Energies

Energy Value Units
SCF Done: -1575.04757163 Eh
Zero-point correction 0.417150 Eh
Thermal correction to Energy 0.445352 Eh
Thermal correction to Enthalpy 0.446296 Eh
Thermal correction to Gibbs Free Energy 0.353173 Eh
Sum of electronic and zero-point Energies -1574.630421 Eh
Sum of electronic and thermal Energies -1574.602219 Eh
Sum of electronic and thermal Enthalpies -1574.601275 Eh
Sum of electronic and thermal Free Energies -1574.694399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5778 3.7888 -0.6666 5.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5708 -194.4533 -203.0202 -37.0103 -3.3181 -12.8309

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