GENERAL INFO

Title: 000063421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1049.95162963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7836 3.2533 3.4057 4.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4575 -130.4867 -140.3774 -14.7224 8.4620 3.0328

JOB |

Energies

Energy Value Units
SCF Done: -1049.95162018 Eh
Zero-point correction 0.362850 Eh
Thermal correction to Energy 0.385325 Eh
Thermal correction to Enthalpy 0.386269 Eh
Thermal correction to Gibbs Free Energy 0.309337 Eh
Sum of electronic and zero-point Energies -1049.588770 Eh
Sum of electronic and thermal Energies -1049.566295 Eh
Sum of electronic and thermal Enthalpies -1049.565351 Eh
Sum of electronic and thermal Free Energies -1049.642284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7656 2.8661 3.3858 4.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7499 -140.9516 -141.2367 -14.2615 6.8293 5.3561

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