GENERAL INFO

Title: 000292169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O5
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: -1065.53832390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8318 0.3819 -1.6376 6.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7976 -123.6315 -111.8381 3.4900 10.2963 5.8890

JOB |

Energies

Energy Value Units
SCF Done: -1065.53836889 Eh
Zero-point correction 0.290669 Eh
Thermal correction to Energy 0.311934 Eh
Thermal correction to Enthalpy 0.312878 Eh
Thermal correction to Gibbs Free Energy 0.239666 Eh
Sum of electronic and zero-point Energies -1065.247700 Eh
Sum of electronic and thermal Energies -1065.226435 Eh
Sum of electronic and thermal Enthalpies -1065.225491 Eh
Sum of electronic and thermal Free Energies -1065.298703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9212 0.0994 -1.3292 6.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6129 -121.9089 -114.6820 5.0472 11.1074 7.0343

Report data Creative Commons License
This HTML file Creative Commons License