GENERAL INFO

Title: 000230323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.757385760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3488 2.2948 -0.1855 2.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0400 -94.7746 -104.9428 4.9218 -1.0813 -0.3918

JOB |

Energies

Energy Value Units
SCF Done: -746.757385872 Eh
Zero-point correction 0.258390 Eh
Thermal correction to Energy 0.274013 Eh
Thermal correction to Enthalpy 0.274957 Eh
Thermal correction to Gibbs Free Energy 0.214399 Eh
Sum of electronic and zero-point Energies -746.498996 Eh
Sum of electronic and thermal Energies -746.483373 Eh
Sum of electronic and thermal Enthalpies -746.482429 Eh
Sum of electronic and thermal Free Energies -746.542987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4008 -2.2858 0.1908 2.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9749 -95.0581 -105.0135 -4.1800 -0.1350 -0.0820

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