GENERAL INFO

Title: 000088738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.268431406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 -0.4731 2.2296 2.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4723 -140.6632 -108.4308 0.4195 8.8699 -6.0349

JOB |

Energies

Energy Value Units
SCF Done: -863.268465148 Eh
Zero-point correction 0.316926 Eh
Thermal correction to Energy 0.336748 Eh
Thermal correction to Enthalpy 0.337692 Eh
Thermal correction to Gibbs Free Energy 0.268703 Eh
Sum of electronic and zero-point Energies -862.951539 Eh
Sum of electronic and thermal Energies -862.931717 Eh
Sum of electronic and thermal Enthalpies -862.930773 Eh
Sum of electronic and thermal Free Energies -862.999762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 0.2463 -2.2683 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8899 -112.0822 -106.1650 0.1036 0.5240 7.5755

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