GENERAL INFO

Title: 000056544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -1019.27892609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5596 -1.3692 0.9722 4.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7768 -130.2082 -137.7932 -0.4070 -1.7064 -3.0333

JOB |

Energies

Energy Value Units
SCF Done: -1019.27882335 Eh
Zero-point correction 0.421982 Eh
Thermal correction to Energy 0.445931 Eh
Thermal correction to Enthalpy 0.446875 Eh
Thermal correction to Gibbs Free Energy 0.367688 Eh
Sum of electronic and zero-point Energies -1018.856841 Eh
Sum of electronic and thermal Energies -1018.832892 Eh
Sum of electronic and thermal Enthalpies -1018.831948 Eh
Sum of electronic and thermal Free Energies -1018.911135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6804 -1.1974 0.5122 4.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5814 -129.8709 -138.1125 -0.5887 -1.5662 -2.2051

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