GENERAL INFO

Title: 000274166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O6
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: -1255.94601913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3529 -4.3268 2.7487 6.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6589 -145.4086 -150.2181 25.2277 13.0255 -8.1220

JOB |

Energies

Energy Value Units
SCF Done: -1255.94603650 Eh
Zero-point correction 0.335003 Eh
Thermal correction to Energy 0.358513 Eh
Thermal correction to Enthalpy 0.359457 Eh
Thermal correction to Gibbs Free Energy 0.276016 Eh
Sum of electronic and zero-point Energies -1255.611034 Eh
Sum of electronic and thermal Energies -1255.587524 Eh
Sum of electronic and thermal Enthalpies -1255.586579 Eh
Sum of electronic and thermal Free Energies -1255.670020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9908 -2.5020 -3.7484 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3017 -138.6439 -146.7710 -14.4036 6.6946 6.2664

Report data Creative Commons License
This HTML file Creative Commons License