GENERAL INFO

Title: 000115023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1448.29605863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8700 -3.2656 1.0551 13.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7707 -164.9605 -180.8690 -2.9412 -5.8649 -3.2464

JOB |

Energies

Energy Value Units
SCF Done: -1448.29608239 Eh
Zero-point correction 0.473855 Eh
Thermal correction to Energy 0.505266 Eh
Thermal correction to Enthalpy 0.506210 Eh
Thermal correction to Gibbs Free Energy 0.409865 Eh
Sum of electronic and zero-point Energies -1447.822228 Eh
Sum of electronic and thermal Energies -1447.790817 Eh
Sum of electronic and thermal Enthalpies -1447.789872 Eh
Sum of electronic and thermal Free Energies -1447.886217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7165 -3.9563 -0.1506 13.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8385 -166.1977 -179.8791 -2.4705 -2.0664 3.6528

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