GENERAL INFO

Title: 000032329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -865.617058464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2910 -0.8766 1.5147 1.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4055 -111.4556 -118.7500 -3.5764 0.3333 -3.5364

JOB |

Energies

Energy Value Units
SCF Done: -865.616963620 Eh
Zero-point correction 0.362226 Eh
Thermal correction to Energy 0.382820 Eh
Thermal correction to Enthalpy 0.383764 Eh
Thermal correction to Gibbs Free Energy 0.312079 Eh
Sum of electronic and zero-point Energies -865.254737 Eh
Sum of electronic and thermal Energies -865.234144 Eh
Sum of electronic and thermal Enthalpies -865.233200 Eh
Sum of electronic and thermal Free Energies -865.304885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9358 -0.3209 1.4734 1.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8160 -114.8237 -119.1309 0.9483 2.5492 -1.7400

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