GENERAL INFO

Title: 000214194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128122
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: -942.919190916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3704 -2.3676 -1.6214 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4691 -119.3464 -126.3035 1.3069 0.7234 -2.7950

JOB |

Energies

Energy Value Units
SCF Done: -942.919151087 Eh
Zero-point correction 0.396306 Eh
Thermal correction to Energy 0.418554 Eh
Thermal correction to Enthalpy 0.419498 Eh
Thermal correction to Gibbs Free Energy 0.343590 Eh
Sum of electronic and zero-point Energies -942.522845 Eh
Sum of electronic and thermal Energies -942.500597 Eh
Sum of electronic and thermal Enthalpies -942.499653 Eh
Sum of electronic and thermal Free Energies -942.575562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1250 -2.4053 1.7500 3.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3242 -119.9867 -126.6802 -2.8368 0.7400 2.4941

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