GENERAL INFO

Title: 000267211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.834653631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6941 -0.8228 -0.8418 1.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1124 -98.9768 -115.6055 0.5618 0.1151 -0.0787

JOB |

Energies

Energy Value Units
SCF Done: -822.834623124 Eh
Zero-point correction 0.269205 Eh
Thermal correction to Energy 0.285694 Eh
Thermal correction to Enthalpy 0.286638 Eh
Thermal correction to Gibbs Free Energy 0.225273 Eh
Sum of electronic and zero-point Energies -822.565418 Eh
Sum of electronic and thermal Energies -822.548929 Eh
Sum of electronic and thermal Enthalpies -822.547985 Eh
Sum of electronic and thermal Free Energies -822.609350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7797 0.7362 0.8462 1.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2013 -98.7416 -115.6371 -0.6230 -0.4773 0.4138

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