GENERAL INFO

Title: 000281077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O3
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: -1164.22491919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9448 3.6875 -4.0433 9.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3219 -154.5016 -149.9705 -13.3138 7.9972 10.8026

JOB |

Energies

Energy Value Units
SCF Done: -1164.22484603 Eh
Zero-point correction 0.395729 Eh
Thermal correction to Energy 0.418483 Eh
Thermal correction to Enthalpy 0.419427 Eh
Thermal correction to Gibbs Free Energy 0.343519 Eh
Sum of electronic and zero-point Energies -1163.829117 Eh
Sum of electronic and thermal Energies -1163.806363 Eh
Sum of electronic and thermal Enthalpies -1163.805419 Eh
Sum of electronic and thermal Free Energies -1163.881327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7940 3.8129 1.0855 9.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4934 -157.2668 -142.3443 9.7924 -3.9706 -3.1134

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