GENERAL INFO

Title: 000237093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO4
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: -1244.27594306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5625 -1.2758 -1.6193 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1365 -173.0109 -147.4401 -17.5576 -1.3462 -4.8385

JOB |

Energies

Energy Value Units
SCF Done: -1244.27585357 Eh
Zero-point correction 0.407384 Eh
Thermal correction to Energy 0.432841 Eh
Thermal correction to Enthalpy 0.433785 Eh
Thermal correction to Gibbs Free Energy 0.348035 Eh
Sum of electronic and zero-point Energies -1243.868469 Eh
Sum of electronic and thermal Energies -1243.843013 Eh
Sum of electronic and thermal Enthalpies -1243.842069 Eh
Sum of electronic and thermal Free Energies -1243.927818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 1.1637 1.7402 2.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1828 -175.6922 -148.8681 13.0870 2.3756 -7.6212

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