GENERAL INFO

Title: 000150556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1014.07751201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5942 1.9844 2.2089 6.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8889 -142.4065 -134.2830 -10.7742 -0.5803 7.6756

JOB |

Energies

Energy Value Units
SCF Done: -1014.07743285 Eh
Zero-point correction 0.388627 Eh
Thermal correction to Energy 0.410757 Eh
Thermal correction to Enthalpy 0.411701 Eh
Thermal correction to Gibbs Free Energy 0.335075 Eh
Sum of electronic and zero-point Energies -1013.688806 Eh
Sum of electronic and thermal Energies -1013.666676 Eh
Sum of electronic and thermal Enthalpies -1013.665732 Eh
Sum of electronic and thermal Free Energies -1013.742358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5212 2.7787 1.3783 6.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0453 -129.8980 -148.4772 6.1703 0.9366 -3.2018

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