GENERAL INFO

Title: 000259606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O4
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: -1239.54290886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9517 1.3061 -0.0695 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8823 -157.5809 -157.0929 5.5445 2.7479 -13.3716

JOB |

Energies

Energy Value Units
SCF Done: -1239.54292277 Eh
Zero-point correction 0.401108 Eh
Thermal correction to Energy 0.427360 Eh
Thermal correction to Enthalpy 0.428304 Eh
Thermal correction to Gibbs Free Energy 0.339870 Eh
Sum of electronic and zero-point Energies -1239.141815 Eh
Sum of electronic and thermal Energies -1239.115563 Eh
Sum of electronic and thermal Enthalpies -1239.114619 Eh
Sum of electronic and thermal Free Energies -1239.203053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8718 -1.3630 -0.5651 3.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5566 -154.6876 -161.0689 -2.7927 -2.6831 -13.9076

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