GENERAL INFO

Title: 000224833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130628
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: -708.643145633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1776 0.5347 4.8662 6.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2864 -97.6661 -98.9444 2.7005 -16.2290 -2.1760

JOB |

Energies

Energy Value Units
SCF Done: -708.643134981 Eh
Zero-point correction 0.252080 Eh
Thermal correction to Energy 0.267319 Eh
Thermal correction to Enthalpy 0.268263 Eh
Thermal correction to Gibbs Free Energy 0.208783 Eh
Sum of electronic and zero-point Energies -708.391055 Eh
Sum of electronic and thermal Energies -708.375816 Eh
Sum of electronic and thermal Enthalpies -708.374872 Eh
Sum of electronic and thermal Free Energies -708.434352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6322 -4.4459 0.4357 6.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1198 -94.3497 -97.8456 18.8040 -0.7046 0.2249

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