GENERAL INFO

Title: 000206067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124339
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: -825.240133439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8796 -0.6580 0.6668 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6273 -116.8937 -105.2585 -5.2582 2.5440 2.4417

JOB |

Energies

Energy Value Units
SCF Done: -825.240122499 Eh
Zero-point correction 0.309681 Eh
Thermal correction to Energy 0.330175 Eh
Thermal correction to Enthalpy 0.331119 Eh
Thermal correction to Gibbs Free Energy 0.256726 Eh
Sum of electronic and zero-point Energies -824.930441 Eh
Sum of electronic and thermal Energies -824.909947 Eh
Sum of electronic and thermal Enthalpies -824.909003 Eh
Sum of electronic and thermal Free Energies -824.983397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8895 0.6437 0.6378 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5719 -116.8276 -105.0955 -5.3319 -2.3725 -1.9759

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