GENERAL INFO

Title: 000088575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56423
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: -1014.02690012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5831 -1.4598 0.3350 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8322 -126.4912 -144.9657 -6.6830 -4.7736 -0.0824

JOB |

Energies

Energy Value Units
SCF Done: -1014.02691995 Eh
Zero-point correction 0.387513 Eh
Thermal correction to Energy 0.410091 Eh
Thermal correction to Enthalpy 0.411035 Eh
Thermal correction to Gibbs Free Energy 0.333267 Eh
Sum of electronic and zero-point Energies -1013.639407 Eh
Sum of electronic and thermal Energies -1013.616829 Eh
Sum of electronic and thermal Enthalpies -1013.615885 Eh
Sum of electronic and thermal Free Energies -1013.693653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2743 -1.6721 0.5744 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3980 -124.4626 -145.3333 -6.8766 -3.2939 -1.5567

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