GENERAL INFO

Title: 000298049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -943.010880958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 1.3403 -1.7777 2.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7840 -133.1877 -130.7602 1.1600 -2.0359 -5.2965

JOB |

Energies

Energy Value Units
SCF Done: -943.010838933 Eh
Zero-point correction 0.397197 Eh
Thermal correction to Energy 0.419935 Eh
Thermal correction to Enthalpy 0.420879 Eh
Thermal correction to Gibbs Free Energy 0.342985 Eh
Sum of electronic and zero-point Energies -942.613642 Eh
Sum of electronic and thermal Energies -942.590904 Eh
Sum of electronic and thermal Enthalpies -942.589960 Eh
Sum of electronic and thermal Free Energies -942.667854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 0.9041 -2.0353 2.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1084 -135.4467 -128.4318 0.6997 -1.5908 -4.2026

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