GENERAL INFO

Title: 000052172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1034.20947613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6233 1.5340 -0.1404 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6593 -138.6651 -140.1614 3.9746 -5.0013 -2.0041

JOB |

Energies

Energy Value Units
SCF Done: -1034.20959580 Eh
Zero-point correction 0.390363 Eh
Thermal correction to Energy 0.412771 Eh
Thermal correction to Enthalpy 0.413715 Eh
Thermal correction to Gibbs Free Energy 0.338132 Eh
Sum of electronic and zero-point Energies -1033.819233 Eh
Sum of electronic and thermal Energies -1033.796825 Eh
Sum of electronic and thermal Enthalpies -1033.795880 Eh
Sum of electronic and thermal Free Energies -1033.871464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7477 1.3981 -0.0250 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7375 -139.3750 -140.4522 4.4595 -4.8639 -1.4868

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