GENERAL INFO

Title: 000228284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142474
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: -857.767893405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0296 5.0226 0.2536 7.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5221 -98.2201 -106.4553 -11.2768 0.2218 0.8200

JOB |

Energies

Energy Value Units
SCF Done: -857.767881797 Eh
Zero-point correction 0.238022 Eh
Thermal correction to Energy 0.254781 Eh
Thermal correction to Enthalpy 0.255726 Eh
Thermal correction to Gibbs Free Energy 0.191588 Eh
Sum of electronic and zero-point Energies -857.529859 Eh
Sum of electronic and thermal Energies -857.513100 Eh
Sum of electronic and thermal Enthalpies -857.512156 Eh
Sum of electronic and thermal Free Energies -857.576294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1531 4.8838 0.4226 7.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7992 -97.1288 -106.5711 11.4674 1.4166 0.2336

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