GENERAL INFO

Title: 000059302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 3
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: -1018.08512038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8981 -3.8034 -2.4162 4.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9339 -130.6417 -139.9797 -4.6746 -1.1855 8.3978

JOB |

Energies

Energy Value Units
SCF Done: -1018.08518904 Eh
Zero-point correction 0.400901 Eh
Thermal correction to Energy 0.425056 Eh
Thermal correction to Enthalpy 0.426000 Eh
Thermal correction to Gibbs Free Energy 0.343416 Eh
Sum of electronic and zero-point Energies -1017.684288 Eh
Sum of electronic and thermal Energies -1017.660133 Eh
Sum of electronic and thermal Enthalpies -1017.659189 Eh
Sum of electronic and thermal Free Energies -1017.741774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8039 4.5440 0.0619 4.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6102 -126.3555 -144.9485 -4.0555 -0.4561 0.3870

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