GENERAL INFO

Title: 000287891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.444638477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0756 0.2179 2.5031 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7715 -93.4916 -97.2045 3.2130 -5.2397 5.2073

JOB |

Energies

Energy Value Units
SCF Done: -707.444628136 Eh
Zero-point correction 0.227859 Eh
Thermal correction to Energy 0.242879 Eh
Thermal correction to Enthalpy 0.243823 Eh
Thermal correction to Gibbs Free Energy 0.183834 Eh
Sum of electronic and zero-point Energies -707.216769 Eh
Sum of electronic and thermal Energies -707.201750 Eh
Sum of electronic and thermal Enthalpies -707.200805 Eh
Sum of electronic and thermal Free Energies -707.260794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9061 0.5632 2.5827 3.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6394 -92.4352 -95.9980 1.3701 -6.9034 5.9314

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