GENERAL INFO

Title: 000173576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107586
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: -866.862429207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4621 -1.5790 0.9389 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2987 -121.7373 -117.6440 2.2558 -4.8768 -0.0561

JOB |

Energies

Energy Value Units
SCF Done: -866.862448546 Eh
Zero-point correction 0.388177 Eh
Thermal correction to Energy 0.408241 Eh
Thermal correction to Enthalpy 0.409185 Eh
Thermal correction to Gibbs Free Energy 0.336274 Eh
Sum of electronic and zero-point Energies -866.474272 Eh
Sum of electronic and thermal Energies -866.454208 Eh
Sum of electronic and thermal Enthalpies -866.453263 Eh
Sum of electronic and thermal Free Energies -866.526174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 -1.5737 0.9201 1.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3444 -121.3860 -117.5465 2.2213 -4.7095 -0.3898

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