GENERAL INFO

Title: 000263536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.781087359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4425 -1.5923 -0.7774 2.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4624 -114.3814 -108.3137 8.8095 1.4164 -3.2479

JOB |

Energies

Energy Value Units
SCF Done: -784.781086002 Eh
Zero-point correction 0.262480 Eh
Thermal correction to Energy 0.279321 Eh
Thermal correction to Enthalpy 0.280265 Eh
Thermal correction to Gibbs Free Energy 0.217367 Eh
Sum of electronic and zero-point Energies -784.518606 Eh
Sum of electronic and thermal Energies -784.501765 Eh
Sum of electronic and thermal Enthalpies -784.500821 Eh
Sum of electronic and thermal Free Energies -784.563719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5387 1.6865 0.0942 2.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0816 -116.6303 -106.8771 -6.2948 2.4498 -0.1936

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