GENERAL INFO

Title: 000296187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186427
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: -916.441112993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2890 2.8351 -2.2127 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9692 -114.8970 -110.4300 -14.0674 4.3472 -4.0690

JOB |

Energies

Energy Value Units
SCF Done: -916.441076452 Eh
Zero-point correction 0.306047 Eh
Thermal correction to Energy 0.325228 Eh
Thermal correction to Enthalpy 0.326172 Eh
Thermal correction to Gibbs Free Energy 0.256384 Eh
Sum of electronic and zero-point Energies -916.135030 Eh
Sum of electronic and thermal Energies -916.115848 Eh
Sum of electronic and thermal Enthalpies -916.114904 Eh
Sum of electronic and thermal Free Energies -916.184692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7941 -2.3310 2.4384 3.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2441 -129.5714 -112.9319 -4.8676 -3.9328 4.3017

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