GENERAL INFO

Title: 000165622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.83608734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7407 -2.8011 4.5893 7.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1618 -109.9522 -136.1048 13.8860 -15.2585 10.3040

JOB |

Energies

Energy Value Units
SCF Done: -1073.83590999 Eh
Zero-point correction 0.434871 Eh
Thermal correction to Energy 0.457629 Eh
Thermal correction to Enthalpy 0.458573 Eh
Thermal correction to Gibbs Free Energy 0.380574 Eh
Sum of electronic and zero-point Energies -1073.401039 Eh
Sum of electronic and thermal Energies -1073.378281 Eh
Sum of electronic and thermal Enthalpies -1073.377337 Eh
Sum of electronic and thermal Free Energies -1073.455336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6090 3.5732 4.5431 7.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7313 -113.2953 -136.5238 9.6517 13.3439 -12.2412

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