GENERAL INFO

Title: 000194262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 1
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: -977.221951822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8176 2.6361 2.3004 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6186 -136.1055 -135.9491 -6.8089 -17.1291 -14.7371

JOB |

Energies

Energy Value Units
SCF Done: -977.221832311 Eh
Zero-point correction 0.408895 Eh
Thermal correction to Energy 0.429946 Eh
Thermal correction to Enthalpy 0.430890 Eh
Thermal correction to Gibbs Free Energy 0.358061 Eh
Sum of electronic and zero-point Energies -976.812937 Eh
Sum of electronic and thermal Energies -976.791887 Eh
Sum of electronic and thermal Enthalpies -976.790943 Eh
Sum of electronic and thermal Free Energies -976.863772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4932 2.9189 2.3334 4.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1213 -137.8842 -136.3958 -5.2109 -15.0062 -16.7068

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