GENERAL INFO

Title: 000157368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 1
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: -1012.84360175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2275 -3.6147 0.9476 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2553 -134.3428 -147.3405 -1.3605 5.7960 7.3940

JOB |

Energies

Energy Value Units
SCF Done: -1012.84357838 Eh
Zero-point correction 0.368245 Eh
Thermal correction to Energy 0.388287 Eh
Thermal correction to Enthalpy 0.389231 Eh
Thermal correction to Gibbs Free Energy 0.320812 Eh
Sum of electronic and zero-point Energies -1012.475334 Eh
Sum of electronic and thermal Energies -1012.455292 Eh
Sum of electronic and thermal Enthalpies -1012.454348 Eh
Sum of electronic and thermal Free Energies -1012.522766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3261 3.5552 1.0368 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1758 -134.5249 -147.7684 -1.3537 -5.5950 -7.3657

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