GENERAL INFO

Title: 000102826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 6
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: -1103.73050631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6791 0.8687 1.5006 4.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5596 -131.8212 -128.2289 20.7517 2.8778 -3.8770

JOB |

Energies

Energy Value Units
SCF Done: -1103.73048613 Eh
Zero-point correction 0.308560 Eh
Thermal correction to Energy 0.331581 Eh
Thermal correction to Enthalpy 0.332525 Eh
Thermal correction to Gibbs Free Energy 0.252482 Eh
Sum of electronic and zero-point Energies -1103.421926 Eh
Sum of electronic and thermal Energies -1103.398905 Eh
Sum of electronic and thermal Enthalpies -1103.397961 Eh
Sum of electronic and thermal Free Energies -1103.478004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6349 -0.9335 -1.5958 4.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0786 -131.2514 -128.2096 -20.2745 -1.6418 -3.4087

Report data Creative Commons License
This HTML file Creative Commons License