GENERAL INFO

Title: 000176712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 2
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: -1089.15598354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9960 4.6538 -1.0246 4.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1635 -162.5258 -137.1911 -14.3670 1.8038 -8.0273

JOB |

Energies

Energy Value Units
SCF Done: -1089.15593462 Eh
Zero-point correction 0.389241 Eh
Thermal correction to Energy 0.413057 Eh
Thermal correction to Enthalpy 0.414001 Eh
Thermal correction to Gibbs Free Energy 0.333575 Eh
Sum of electronic and zero-point Energies -1088.766694 Eh
Sum of electronic and thermal Energies -1088.742878 Eh
Sum of electronic and thermal Enthalpies -1088.741934 Eh
Sum of electronic and thermal Free Energies -1088.822360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2421 -4.1391 2.2404 4.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0998 -163.3335 -135.2877 13.3940 -5.0844 -0.1643

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