GENERAL INFO

Title: 000212503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4
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: -1067.71951237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2856 0.0000 1.1399 1.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4523 -141.1639 -136.6067 0.6826 1.9430 8.1568

JOB |

Energies

Energy Value Units
SCF Done: -1067.71959653 Eh
Zero-point correction 0.324157 Eh
Thermal correction to Energy 0.344101 Eh
Thermal correction to Enthalpy 0.345046 Eh
Thermal correction to Gibbs Free Energy 0.275817 Eh
Sum of electronic and zero-point Energies -1067.395439 Eh
Sum of electronic and thermal Energies -1067.375495 Eh
Sum of electronic and thermal Enthalpies -1067.374551 Eh
Sum of electronic and thermal Free Energies -1067.443779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3460 -0.0639 -1.1216 1.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4790 -141.6270 -135.4288 -6.3447 -0.2834 -7.5381

Report data Creative Commons License
This HTML file Creative Commons License