GENERAL INFO

Title: 000211553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O3
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: -1279.65613280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3452 2.9535 -2.0004 6.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7330 -155.7431 -162.4049 -0.0391 15.8239 -2.8825

JOB |

Energies

Energy Value Units
SCF Done: -1279.65612069 Eh
Zero-point correction 0.437351 Eh
Thermal correction to Energy 0.463315 Eh
Thermal correction to Enthalpy 0.464260 Eh
Thermal correction to Gibbs Free Energy 0.377310 Eh
Sum of electronic and zero-point Energies -1279.218770 Eh
Sum of electronic and thermal Energies -1279.192805 Eh
Sum of electronic and thermal Enthalpies -1279.191861 Eh
Sum of electronic and thermal Free Energies -1279.278811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8513 -2.3265 1.2837 6.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3326 -156.5498 -167.6304 0.2083 -16.1877 -1.6841

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