GENERAL INFO

Title: 000253614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO3
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: -1129.85929916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2129 1.2638 4.8609 7.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3441 -131.7443 -147.7335 5.4196 -14.2160 -0.8652

JOB |

Energies

Energy Value Units
SCF Done: -1129.85937874 Eh
Zero-point correction 0.373853 Eh
Thermal correction to Energy 0.397838 Eh
Thermal correction to Enthalpy 0.398782 Eh
Thermal correction to Gibbs Free Energy 0.316427 Eh
Sum of electronic and zero-point Energies -1129.485526 Eh
Sum of electronic and thermal Energies -1129.461541 Eh
Sum of electronic and thermal Enthalpies -1129.460597 Eh
Sum of electronic and thermal Free Energies -1129.542952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1725 4.4308 -4.7662 7.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2798 -142.5803 -148.5421 -6.8896 -10.8607 -7.9906

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