GENERAL INFO

Title: 000270470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O6
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: -1103.62840085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7414 -0.6014 0.9434 5.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9859 -151.2245 -130.6728 2.4418 2.5298 -11.9229

JOB |

Energies

Energy Value Units
SCF Done: -1103.62839463 Eh
Zero-point correction 0.308473 Eh
Thermal correction to Energy 0.331385 Eh
Thermal correction to Enthalpy 0.332329 Eh
Thermal correction to Gibbs Free Energy 0.252406 Eh
Sum of electronic and zero-point Energies -1103.319922 Eh
Sum of electronic and thermal Energies -1103.297010 Eh
Sum of electronic and thermal Enthalpies -1103.296066 Eh
Sum of electronic and thermal Free Energies -1103.375989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8134 -0.3049 -0.5729 5.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5216 -156.5007 -125.1609 -3.8241 0.3432 0.1038

Report data Creative Commons License
This HTML file Creative Commons License