GENERAL INFO

Title: 000121575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92439
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: -866.842992583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5740 1.0271 -1.2944 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2651 -123.0839 -121.1743 -0.1492 1.5499 0.1487

JOB |

Energies

Energy Value Units
SCF Done: -866.843017659 Eh
Zero-point correction 0.383924 Eh
Thermal correction to Energy 0.405653 Eh
Thermal correction to Enthalpy 0.406597 Eh
Thermal correction to Gibbs Free Energy 0.329979 Eh
Sum of electronic and zero-point Energies -866.459094 Eh
Sum of electronic and thermal Energies -866.437364 Eh
Sum of electronic and thermal Enthalpies -866.436420 Eh
Sum of electronic and thermal Free Energies -866.513038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6263 -0.3942 1.5851 1.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9017 -121.9866 -121.2246 3.7638 -0.8841 0.4608

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