GENERAL INFO

Title: 000297845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O5
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: -1028.65750900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9754 -1.9710 -0.6249 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0404 -114.2863 -125.8610 1.2599 -12.4377 -6.0952

JOB |

Energies

Energy Value Units
SCF Done: -1028.65745663 Eh
Zero-point correction 0.307841 Eh
Thermal correction to Energy 0.328950 Eh
Thermal correction to Enthalpy 0.329895 Eh
Thermal correction to Gibbs Free Energy 0.253474 Eh
Sum of electronic and zero-point Energies -1028.349616 Eh
Sum of electronic and thermal Energies -1028.328506 Eh
Sum of electronic and thermal Enthalpies -1028.327562 Eh
Sum of electronic and thermal Free Energies -1028.403983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8431 2.0926 -0.6328 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9819 -113.9339 -126.6949 1.8774 12.4293 4.6318

Report data Creative Commons License
This HTML file Creative Commons License