GENERAL INFO

Title: 000060969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2
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: -866.838053465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4887 -0.2124 1.7538 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1832 -119.2431 -117.9703 -4.6286 2.9084 6.1743

JOB |

Energies

Energy Value Units
SCF Done: -866.838087532 Eh
Zero-point correction 0.386126 Eh
Thermal correction to Energy 0.406802 Eh
Thermal correction to Enthalpy 0.407746 Eh
Thermal correction to Gibbs Free Energy 0.336466 Eh
Sum of electronic and zero-point Energies -866.451962 Eh
Sum of electronic and thermal Energies -866.431286 Eh
Sum of electronic and thermal Enthalpies -866.430342 Eh
Sum of electronic and thermal Free Energies -866.501621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4846 -0.2335 -1.7546 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3401 -119.3355 -118.0230 4.4186 3.0012 -6.1564

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