GENERAL INFO

Title: 000251890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O3
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: -1186.33692474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4287 -5.5526 -1.2431 6.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4365 -171.6296 -153.9918 -11.5203 2.8160 -1.4368

JOB |

Energies

Energy Value Units
SCF Done: -1186.33689006 Eh
Zero-point correction 0.421077 Eh
Thermal correction to Energy 0.441780 Eh
Thermal correction to Enthalpy 0.442724 Eh
Thermal correction to Gibbs Free Energy 0.373784 Eh
Sum of electronic and zero-point Energies -1185.915813 Eh
Sum of electronic and thermal Energies -1185.895110 Eh
Sum of electronic and thermal Enthalpies -1185.894166 Eh
Sum of electronic and thermal Free Energies -1185.963106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2004 -5.6115 -1.3959 6.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7455 -172.7555 -154.0237 -10.8964 2.6388 -1.9829

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