GENERAL INFO

Title: 000068668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43354
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: -1020.48607938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1569 -2.4725 -0.6388 2.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4620 -136.5450 -151.4580 -9.0885 11.1440 -3.2910

JOB |

Energies

Energy Value Units
SCF Done: -1020.48600227 Eh
Zero-point correction 0.447509 Eh
Thermal correction to Energy 0.470356 Eh
Thermal correction to Enthalpy 0.471300 Eh
Thermal correction to Gibbs Free Energy 0.395189 Eh
Sum of electronic and zero-point Energies -1020.038494 Eh
Sum of electronic and thermal Energies -1020.015646 Eh
Sum of electronic and thermal Enthalpies -1020.014702 Eh
Sum of electronic and thermal Free Energies -1020.090814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0654 -1.1118 -2.3038 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0903 -143.5208 -146.0974 -13.7964 -0.2024 7.5562

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