GENERAL INFO

Title: 000263146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -824.042650851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1222 -0.2391 -4.2945 6.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8273 -95.0058 -120.9395 6.2471 0.4529 0.3697

JOB |

Energies

Energy Value Units
SCF Done: -824.042643819 Eh
Zero-point correction 0.292728 Eh
Thermal correction to Energy 0.309946 Eh
Thermal correction to Enthalpy 0.310890 Eh
Thermal correction to Gibbs Free Energy 0.246123 Eh
Sum of electronic and zero-point Energies -823.749916 Eh
Sum of electronic and thermal Energies -823.732698 Eh
Sum of electronic and thermal Enthalpies -823.731753 Eh
Sum of electronic and thermal Free Energies -823.796521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3055 -0.1762 -4.0692 6.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2264 -95.5338 -121.2697 5.7646 0.7678 -1.2497

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