GENERAL INFO

Title: 000296364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4
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: -857.771112150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0256 -2.0797 -0.5614 5.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1247 -99.2776 -106.3496 -2.6369 0.0652 1.4486

JOB |

Energies

Energy Value Units
SCF Done: -857.771068109 Eh
Zero-point correction 0.238182 Eh
Thermal correction to Energy 0.254947 Eh
Thermal correction to Enthalpy 0.255891 Eh
Thermal correction to Gibbs Free Energy 0.191919 Eh
Sum of electronic and zero-point Energies -857.532886 Eh
Sum of electronic and thermal Energies -857.516121 Eh
Sum of electronic and thermal Enthalpies -857.515177 Eh
Sum of electronic and thermal Free Energies -857.579149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0529 2.0802 0.1952 5.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7926 -98.3877 -106.6175 2.0923 -0.8504 -0.4447

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