GENERAL INFO

Title: 000228480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142302
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: -708.701648619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9979 -1.4001 0.0369 1.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6514 -84.0864 -94.0208 -9.8069 -2.7026 -1.8874

JOB |

Energies

Energy Value Units
SCF Done: -708.701600414 Eh
Zero-point correction 0.250853 Eh
Thermal correction to Energy 0.266851 Eh
Thermal correction to Enthalpy 0.267795 Eh
Thermal correction to Gibbs Free Energy 0.206886 Eh
Sum of electronic and zero-point Energies -708.450747 Eh
Sum of electronic and thermal Energies -708.434750 Eh
Sum of electronic and thermal Enthalpies -708.433806 Eh
Sum of electronic and thermal Free Energies -708.494714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 -1.4617 -0.0673 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6546 -83.0234 -94.0058 9.2493 -2.6847 1.9327

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