GENERAL INFO

Title: 000203383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 3
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: -1186.35178628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7771 0.2359 -1.6202 6.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5841 -137.3016 -155.8999 6.3158 8.3389 1.1361

JOB |

Energies

Energy Value Units
SCF Done: -1186.35165285 Eh
Zero-point correction 0.413817 Eh
Thermal correction to Energy 0.439213 Eh
Thermal correction to Enthalpy 0.440157 Eh
Thermal correction to Gibbs Free Energy 0.356608 Eh
Sum of electronic and zero-point Energies -1185.937836 Eh
Sum of electronic and thermal Energies -1185.912440 Eh
Sum of electronic and thermal Enthalpies -1185.911496 Eh
Sum of electronic and thermal Free Energies -1185.995045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7562 0.2264 1.6917 6.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2847 -136.6069 -155.5025 -4.3987 -7.9820 0.0790

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