GENERAL INFO

Title: 000220727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.785791256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2726 1.6634 -1.4121 2.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8715 -115.7396 -141.1303 6.3315 -1.1838 3.9289

JOB |

Energies

Energy Value Units
SCF Done: -941.785820632 Eh
Zero-point correction 0.377668 Eh
Thermal correction to Energy 0.397613 Eh
Thermal correction to Enthalpy 0.398558 Eh
Thermal correction to Gibbs Free Energy 0.326230 Eh
Sum of electronic and zero-point Energies -941.408153 Eh
Sum of electronic and thermal Energies -941.388207 Eh
Sum of electronic and thermal Enthalpies -941.387263 Eh
Sum of electronic and thermal Free Energies -941.459591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1894 1.8342 -1.2663 2.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3059 -115.4347 -140.4377 6.8482 -0.7590 5.7326

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