GENERAL INFO

Title: 000185295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 3
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: -1165.58686281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3156 -3.9848 -1.2445 6.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4549 -160.2818 -156.6301 -8.2431 16.8072 -0.9670

JOB |

Energies

Energy Value Units
SCF Done: -1165.58684340 Eh
Zero-point correction 0.416822 Eh
Thermal correction to Energy 0.442577 Eh
Thermal correction to Enthalpy 0.443521 Eh
Thermal correction to Gibbs Free Energy 0.359296 Eh
Sum of electronic and zero-point Energies -1165.170022 Eh
Sum of electronic and thermal Energies -1165.144267 Eh
Sum of electronic and thermal Enthalpies -1165.143322 Eh
Sum of electronic and thermal Free Energies -1165.227547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2676 4.1590 0.8011 6.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3552 -160.0828 -155.7621 8.0833 -17.6701 -1.0641

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