GENERAL INFO

Title: 000105187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -941.798146043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6336 2.9923 1.3142 4.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2928 -118.8617 -128.7972 -4.6467 -5.4300 0.4474

JOB |

Energies

Energy Value Units
SCF Done: -941.798104444 Eh
Zero-point correction 0.371771 Eh
Thermal correction to Energy 0.393809 Eh
Thermal correction to Enthalpy 0.394753 Eh
Thermal correction to Gibbs Free Energy 0.319033 Eh
Sum of electronic and zero-point Energies -941.426333 Eh
Sum of electronic and thermal Energies -941.404296 Eh
Sum of electronic and thermal Enthalpies -941.403351 Eh
Sum of electronic and thermal Free Energies -941.479071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3060 -3.3933 -0.8878 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8807 -120.7388 -129.3636 7.0997 5.2023 -2.5120

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