GENERAL INFO

Title: 000276425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O5
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: -1336.75137723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1730 -5.8688 8.4224 10.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2809 -165.2333 -165.0978 -27.2211 -19.1661 -3.2333

JOB |

Energies

Energy Value Units
SCF Done: -1336.75135488 Eh
Zero-point correction 0.416652 Eh
Thermal correction to Energy 0.447035 Eh
Thermal correction to Enthalpy 0.447979 Eh
Thermal correction to Gibbs Free Energy 0.349718 Eh
Sum of electronic and zero-point Energies -1336.334703 Eh
Sum of electronic and thermal Energies -1336.304320 Eh
Sum of electronic and thermal Enthalpies -1336.303376 Eh
Sum of electronic and thermal Free Energies -1336.401637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -10.2674 0.0100 10.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8756 -162.5236 -167.6106 -0.0612 -33.3580 -0.0195

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