GENERAL INFO

Title: 000278882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.878957851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4390 0.4308 1.9446 3.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8856 -97.9687 -94.1730 2.7571 0.0389 0.9163

JOB |

Energies

Energy Value Units
SCF Done: -709.878917904 Eh
Zero-point correction 0.277040 Eh
Thermal correction to Energy 0.291678 Eh
Thermal correction to Enthalpy 0.292623 Eh
Thermal correction to Gibbs Free Energy 0.233044 Eh
Sum of electronic and zero-point Energies -709.601878 Eh
Sum of electronic and thermal Energies -709.587239 Eh
Sum of electronic and thermal Enthalpies -709.586295 Eh
Sum of electronic and thermal Free Energies -709.645874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3673 2.0687 -0.1696 3.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7401 -93.9695 -98.1644 -0.6896 -2.5077 -0.3961

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