GENERAL INFO

Title: 000297082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189227
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: -916.418278566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4965 -1.6193 1.7159 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7850 -120.1956 -118.2092 -8.9769 11.8486 6.4419

JOB |

Energies

Energy Value Units
SCF Done: -916.418228753 Eh
Zero-point correction 0.308064 Eh
Thermal correction to Energy 0.326203 Eh
Thermal correction to Enthalpy 0.327147 Eh
Thermal correction to Gibbs Free Energy 0.259876 Eh
Sum of electronic and zero-point Energies -916.110165 Eh
Sum of electronic and thermal Energies -916.092026 Eh
Sum of electronic and thermal Enthalpies -916.091082 Eh
Sum of electronic and thermal Free Energies -916.158353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5505 -2.3240 -0.0491 2.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0530 -124.8617 -113.0173 -14.7480 1.2649 -1.3939

Report data Creative Commons License
This HTML file Creative Commons License