GENERAL INFO

Title: 000269558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.575524936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5894 -1.0935 -0.5203 4.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8206 -85.1460 -91.1035 12.5251 0.7716 -0.1885

JOB |

Energies

Energy Value Units
SCF Done: -670.575536916 Eh
Zero-point correction 0.244182 Eh
Thermal correction to Energy 0.259882 Eh
Thermal correction to Enthalpy 0.260826 Eh
Thermal correction to Gibbs Free Energy 0.199755 Eh
Sum of electronic and zero-point Energies -670.331355 Eh
Sum of electronic and thermal Energies -670.315655 Eh
Sum of electronic and thermal Enthalpies -670.314711 Eh
Sum of electronic and thermal Free Energies -670.375782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5743 -1.1473 -0.5399 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5388 -85.4185 -91.0935 12.5939 0.0958 -0.6333

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