GENERAL INFO

Title: 000134043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68036
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: -1072.22515561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4446 -6.4916 0.6612 7.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7012 -138.8135 -146.8290 21.7954 -6.4990 6.1238

JOB |

Energies

Energy Value Units
SCF Done: -1072.22503741 Eh
Zero-point correction 0.395841 Eh
Thermal correction to Energy 0.418374 Eh
Thermal correction to Enthalpy 0.419318 Eh
Thermal correction to Gibbs Free Energy 0.343075 Eh
Sum of electronic and zero-point Energies -1071.829196 Eh
Sum of electronic and thermal Energies -1071.806663 Eh
Sum of electronic and thermal Enthalpies -1071.805719 Eh
Sum of electronic and thermal Free Energies -1071.881962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2763 5.8711 -0.1361 7.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1951 -135.0834 -145.2316 21.0709 4.0592 -6.0314

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