GENERAL INFO

Title: 000094928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2
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: -670.607858531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9738 -0.3225 0.3795 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5271 -79.6316 -91.2840 -9.2823 1.2016 -3.7402

JOB |

Energies

Energy Value Units
SCF Done: -670.607880915 Eh
Zero-point correction 0.244753 Eh
Thermal correction to Energy 0.259404 Eh
Thermal correction to Enthalpy 0.260348 Eh
Thermal correction to Gibbs Free Energy 0.201420 Eh
Sum of electronic and zero-point Energies -670.363128 Eh
Sum of electronic and thermal Energies -670.348477 Eh
Sum of electronic and thermal Enthalpies -670.347533 Eh
Sum of electronic and thermal Free Energies -670.406461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9922 0.1809 0.3241 3.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6293 -80.7697 -90.9243 -9.4888 -1.9312 4.0084

Report data Creative Commons License
This HTML file Creative Commons License