GENERAL INFO

Title: 000299273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.116691789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8138 -1.6954 -0.1105 3.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0794 -99.2893 -119.3982 -1.6861 0.5423 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -788.116679805 Eh
Zero-point correction 0.312785 Eh
Thermal correction to Energy 0.330719 Eh
Thermal correction to Enthalpy 0.331663 Eh
Thermal correction to Gibbs Free Energy 0.265182 Eh
Sum of electronic and zero-point Energies -787.803895 Eh
Sum of electronic and thermal Energies -787.785961 Eh
Sum of electronic and thermal Enthalpies -787.785016 Eh
Sum of electronic and thermal Free Energies -787.851497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8419 -1.6426 -0.1628 3.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9382 -100.0067 -118.9224 0.9720 1.2535 3.0433

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