GENERAL INFO

Title: 000121425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -1021.67190833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4613 -0.4863 -1.0676 1.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5409 -135.5523 -144.0572 -2.9158 -2.3851 -1.7336

JOB |

Energies

Energy Value Units
SCF Done: -1021.67178313 Eh
Zero-point correction 0.464208 Eh
Thermal correction to Energy 0.490415 Eh
Thermal correction to Enthalpy 0.491359 Eh
Thermal correction to Gibbs Free Energy 0.406162 Eh
Sum of electronic and zero-point Energies -1021.207575 Eh
Sum of electronic and thermal Energies -1021.181369 Eh
Sum of electronic and thermal Enthalpies -1021.180424 Eh
Sum of electronic and thermal Free Energies -1021.265621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5015 0.4106 1.0438 1.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3425 -135.8898 -143.9890 2.6669 2.0119 -1.9407

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