GENERAL INFO

Title: 000254837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.632798894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 -2.3289 -1.5766 2.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0755 -87.6975 -97.4684 14.1249 3.3281 -1.6455

JOB |

Energies

Energy Value Units
SCF Done: -708.632800975 Eh
Zero-point correction 0.252158 Eh
Thermal correction to Energy 0.267009 Eh
Thermal correction to Enthalpy 0.267953 Eh
Thermal correction to Gibbs Free Energy 0.209701 Eh
Sum of electronic and zero-point Energies -708.380643 Eh
Sum of electronic and thermal Energies -708.365792 Eh
Sum of electronic and thermal Enthalpies -708.364848 Eh
Sum of electronic and thermal Free Energies -708.423100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4641 2.3252 1.5552 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8627 -88.9114 -97.4511 -13.7626 -3.1464 -1.8709

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