GENERAL INFO

Title: 000271745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171789
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: -784.782126482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4553 -2.4916 -0.1481 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8161 -98.6812 -110.5780 13.1983 2.1425 -1.8663

JOB |

Energies

Energy Value Units
SCF Done: -784.782130415 Eh
Zero-point correction 0.263530 Eh
Thermal correction to Energy 0.279944 Eh
Thermal correction to Enthalpy 0.280888 Eh
Thermal correction to Gibbs Free Energy 0.218509 Eh
Sum of electronic and zero-point Energies -784.518601 Eh
Sum of electronic and thermal Energies -784.502186 Eh
Sum of electronic and thermal Enthalpies -784.501242 Eh
Sum of electronic and thermal Free Energies -784.563621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5225 2.4758 -0.1857 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9860 -99.2993 -110.6853 12.9530 -2.0528 1.8722

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