GENERAL INFO

Title: 000293688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2
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: -866.839917637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3368 0.5623 -2.4995 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8785 -118.2702 -130.1348 -6.9199 -4.2009 1.7252

JOB |

Energies

Energy Value Units
SCF Done: -866.839777835 Eh
Zero-point correction 0.386153 Eh
Thermal correction to Energy 0.406418 Eh
Thermal correction to Enthalpy 0.407362 Eh
Thermal correction to Gibbs Free Energy 0.335924 Eh
Sum of electronic and zero-point Energies -866.453625 Eh
Sum of electronic and thermal Energies -866.433360 Eh
Sum of electronic and thermal Enthalpies -866.432416 Eh
Sum of electronic and thermal Free Energies -866.503854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4814 -0.8760 2.2584 3.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4339 -121.0043 -127.9856 3.2683 6.4951 3.7163

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