GENERAL INFO

Title: 000113822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 1
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: -687.598572275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4845 -1.3543 -1.4389 2.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8975 -94.6899 -90.2481 -0.4366 -4.4483 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -687.598531586 Eh
Zero-point correction 0.242691 Eh
Thermal correction to Energy 0.256890 Eh
Thermal correction to Enthalpy 0.257834 Eh
Thermal correction to Gibbs Free Energy 0.198937 Eh
Sum of electronic and zero-point Energies -687.355841 Eh
Sum of electronic and thermal Energies -687.341642 Eh
Sum of electronic and thermal Enthalpies -687.340698 Eh
Sum of electronic and thermal Free Energies -687.399594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5241 1.7334 0.9285 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5855 -94.2682 -90.9460 1.8334 4.0282 1.2526

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