GENERAL INFO

Title: 000257317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.457196541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2520 -1.0162 -0.8552 1.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7956 -119.7925 -122.0085 4.7777 4.5487 1.5509

JOB |

Energies

Energy Value Units
SCF Done: -916.457179502 Eh
Zero-point correction 0.307500 Eh
Thermal correction to Energy 0.326482 Eh
Thermal correction to Enthalpy 0.327426 Eh
Thermal correction to Gibbs Free Energy 0.259258 Eh
Sum of electronic and zero-point Energies -916.149679 Eh
Sum of electronic and thermal Energies -916.130698 Eh
Sum of electronic and thermal Enthalpies -916.129754 Eh
Sum of electronic and thermal Free Energies -916.197921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 1.0767 0.7672 1.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0469 -119.5689 -121.9781 -4.9741 -4.0614 1.5316

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