GENERAL INFO

Title: 000202112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -864.412816166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2119 -0.2164 1.4790 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9637 -112.7294 -112.3696 0.2793 2.2571 0.4623

JOB |

Energies

Energy Value Units
SCF Done: -864.412794212 Eh
Zero-point correction 0.340296 Eh
Thermal correction to Energy 0.360502 Eh
Thermal correction to Enthalpy 0.361447 Eh
Thermal correction to Gibbs Free Energy 0.291035 Eh
Sum of electronic and zero-point Energies -864.072498 Eh
Sum of electronic and thermal Energies -864.052292 Eh
Sum of electronic and thermal Enthalpies -864.051348 Eh
Sum of electronic and thermal Free Energies -864.121759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3221 0.1497 -1.4679 1.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4705 -112.7237 -113.0030 -0.5237 -2.5672 0.3045

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