GENERAL INFO

Title: 000254313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157468
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: -858.951465575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3663 -2.5752 1.4270 2.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3340 -122.5653 -105.5622 15.6791 6.7157 3.4870

JOB |

Energies

Energy Value Units
SCF Done: -858.951467325 Eh
Zero-point correction 0.256772 Eh
Thermal correction to Energy 0.275322 Eh
Thermal correction to Enthalpy 0.276267 Eh
Thermal correction to Gibbs Free Energy 0.207302 Eh
Sum of electronic and zero-point Energies -858.694696 Eh
Sum of electronic and thermal Energies -858.676145 Eh
Sum of electronic and thermal Enthalpies -858.675201 Eh
Sum of electronic and thermal Free Energies -858.744165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3319 2.5689 1.4468 2.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7439 -123.2238 -105.6973 15.2044 -6.5866 -3.5023

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