GENERAL INFO

Title: 000189961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 1 O 4
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: -1092.39225171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1191 1.0975 -3.1839 17.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2374 -122.1108 -124.2738 3.4401 -13.7764 -11.3709

JOB |

Energies

Energy Value Units
SCF Done: -1092.39230867 Eh
Zero-point correction 0.396247 Eh
Thermal correction to Energy 0.419917 Eh
Thermal correction to Enthalpy 0.420861 Eh
Thermal correction to Gibbs Free Energy 0.339456 Eh
Sum of electronic and zero-point Energies -1091.996062 Eh
Sum of electronic and thermal Energies -1091.972392 Eh
Sum of electronic and thermal Enthalpies -1091.971448 Eh
Sum of electronic and thermal Free Energies -1092.052853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4153 -1.2883 -2.7633 15.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1827 -109.7746 -133.6282 -14.5594 -10.2784 0.1379

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