GENERAL INFO

Title: 000242673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.302495669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8396 2.4166 -1.5569 2.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6924 -107.9962 -109.3082 2.4687 2.9691 2.3893

JOB |

Energies

Energy Value Units
SCF Done: -862.302483196 Eh
Zero-point correction 0.314781 Eh
Thermal correction to Energy 0.331772 Eh
Thermal correction to Enthalpy 0.332716 Eh
Thermal correction to Gibbs Free Energy 0.269642 Eh
Sum of electronic and zero-point Energies -861.987703 Eh
Sum of electronic and thermal Energies -861.970711 Eh
Sum of electronic and thermal Enthalpies -861.969767 Eh
Sum of electronic and thermal Free Energies -862.032841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9234 -2.4133 -1.5138 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2858 -108.3484 -109.2940 2.4161 -2.9663 -2.2669

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