GENERAL INFO

Title: 000090063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1032.87195513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 0.2925 2.0524 2.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5381 -141.0469 -134.3417 0.7398 15.7033 -0.3908

JOB |

Energies

Energy Value Units
SCF Done: -1032.87194450 Eh
Zero-point correction 0.365986 Eh
Thermal correction to Energy 0.388957 Eh
Thermal correction to Enthalpy 0.389901 Eh
Thermal correction to Gibbs Free Energy 0.310833 Eh
Sum of electronic and zero-point Energies -1032.505959 Eh
Sum of electronic and thermal Energies -1032.482988 Eh
Sum of electronic and thermal Enthalpies -1032.482043 Eh
Sum of electronic and thermal Free Energies -1032.561112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6847 -2.0640 0.0882 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8881 -133.7660 -140.8620 -16.3030 -0.1712 0.1264

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