GENERAL INFO

Title: 000181181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -1020.48208712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2435 -0.0630 3.4960 3.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0098 -138.3045 -123.8948 8.6725 3.6904 3.2057

JOB |

Energies

Energy Value Units
SCF Done: -1020.48202745 Eh
Zero-point correction 0.443291 Eh
Thermal correction to Energy 0.469383 Eh
Thermal correction to Enthalpy 0.470328 Eh
Thermal correction to Gibbs Free Energy 0.383920 Eh
Sum of electronic and zero-point Energies -1020.038736 Eh
Sum of electronic and thermal Energies -1020.012644 Eh
Sum of electronic and thermal Enthalpies -1020.011700 Eh
Sum of electronic and thermal Free Energies -1020.098108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2870 -0.5845 -3.6532 3.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9931 -129.4511 -131.7852 5.1730 -4.9299 8.3944

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