GENERAL INFO

Title: 000195296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 1
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: -844.560067011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8523 0.3146 -1.0159 5.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7308 -115.0665 -110.8876 -0.2717 -2.2488 -1.4312

JOB |

Energies

Energy Value Units
SCF Done: -844.560212593 Eh
Zero-point correction 0.353834 Eh
Thermal correction to Energy 0.372676 Eh
Thermal correction to Enthalpy 0.373620 Eh
Thermal correction to Gibbs Free Energy 0.308850 Eh
Sum of electronic and zero-point Energies -844.206379 Eh
Sum of electronic and thermal Energies -844.187537 Eh
Sum of electronic and thermal Enthalpies -844.186593 Eh
Sum of electronic and thermal Free Energies -844.251362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7388 1.2723 0.9091 5.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1794 -115.5623 -111.0836 -5.1267 -2.0620 1.4670

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