GENERAL INFO

Title: 000288534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO5
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: -932.882751263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0586 2.2376 1.9864 3.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1829 -138.7001 -107.0832 10.6056 10.6477 -2.5613

JOB |

Energies

Energy Value Units
SCF Done: -932.882668226 Eh
Zero-point correction 0.242208 Eh
Thermal correction to Energy 0.258102 Eh
Thermal correction to Enthalpy 0.259046 Eh
Thermal correction to Gibbs Free Energy 0.198564 Eh
Sum of electronic and zero-point Energies -932.640460 Eh
Sum of electronic and thermal Energies -932.624566 Eh
Sum of electronic and thermal Enthalpies -932.623622 Eh
Sum of electronic and thermal Free Energies -932.684105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3770 -2.6381 1.1028 3.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2836 -139.4147 -108.9821 8.7812 -7.1038 -7.1833

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