GENERAL INFO

Title: 000105257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1072.23423230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0782 -0.9205 0.7128 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0892 -119.4644 -132.6806 10.5058 3.5496 1.1282

JOB |

Energies

Energy Value Units
SCF Done: -1072.23414068 Eh
Zero-point correction 0.395208 Eh
Thermal correction to Energy 0.419102 Eh
Thermal correction to Enthalpy 0.420046 Eh
Thermal correction to Gibbs Free Energy 0.340515 Eh
Sum of electronic and zero-point Energies -1071.838933 Eh
Sum of electronic and thermal Energies -1071.815039 Eh
Sum of electronic and thermal Enthalpies -1071.814095 Eh
Sum of electronic and thermal Free Energies -1071.893626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3826 -0.0986 0.7718 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6390 -138.3044 -132.3726 13.7130 0.1710 0.3478

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