GENERAL INFO

Title: 000228750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.936994407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2294 1.5530 -1.9167 3.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5738 -106.0596 -107.6342 -1.7953 -0.0678 1.0274

JOB |

Energies

Energy Value Units
SCF Done: -858.936910904 Eh
Zero-point correction 0.262400 Eh
Thermal correction to Energy 0.277522 Eh
Thermal correction to Enthalpy 0.278467 Eh
Thermal correction to Gibbs Free Energy 0.216714 Eh
Sum of electronic and zero-point Energies -858.674511 Eh
Sum of electronic and thermal Energies -858.659388 Eh
Sum of electronic and thermal Enthalpies -858.658444 Eh
Sum of electronic and thermal Free Energies -858.720196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0686 -2.5674 -0.4307 3.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1307 -107.8314 -105.8362 0.1167 1.9009 -0.8735

Report data Creative Commons License
This HTML file Creative Commons License