GENERAL INFO

Title: 000180099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 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: -1444.79851255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9104 -3.1212 -0.3817 6.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3431 -189.6005 -179.6708 -10.2198 -2.7075 1.0487

JOB |

Energies

Energy Value Units
SCF Done: -1444.79846951 Eh
Zero-point correction 0.410120 Eh
Thermal correction to Energy 0.437274 Eh
Thermal correction to Enthalpy 0.438218 Eh
Thermal correction to Gibbs Free Energy 0.350957 Eh
Sum of electronic and zero-point Energies -1444.388349 Eh
Sum of electronic and thermal Energies -1444.361196 Eh
Sum of electronic and thermal Enthalpies -1444.360252 Eh
Sum of electronic and thermal Free Energies -1444.447512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5322 -3.7184 0.6178 6.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2368 -187.2856 -179.7297 14.2878 -3.2613 0.0497

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