GENERAL INFO

Title: 000274522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.201157938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5558 -2.0027 1.3635 2.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2218 -110.2083 -113.0412 4.4518 4.4696 -3.4812

JOB |

Energies

Energy Value Units
SCF Done: -825.201072937 Eh
Zero-point correction 0.315480 Eh
Thermal correction to Energy 0.331329 Eh
Thermal correction to Enthalpy 0.332273 Eh
Thermal correction to Gibbs Free Energy 0.271780 Eh
Sum of electronic and zero-point Energies -824.885593 Eh
Sum of electronic and thermal Energies -824.869744 Eh
Sum of electronic and thermal Enthalpies -824.868799 Eh
Sum of electronic and thermal Free Energies -824.929293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6012 2.3474 0.5555 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7400 -108.4476 -115.6117 -0.5004 -5.4109 1.8577

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