GENERAL INFO

Title: 000265154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166855
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: -932.854363435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9860 4.6207 0.0737 5.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0925 -111.3344 -110.8814 4.2560 -1.1018 2.9419

JOB |

Energies

Energy Value Units
SCF Done: -932.854369264 Eh
Zero-point correction 0.237259 Eh
Thermal correction to Energy 0.256194 Eh
Thermal correction to Enthalpy 0.257139 Eh
Thermal correction to Gibbs Free Energy 0.189141 Eh
Sum of electronic and zero-point Energies -932.617110 Eh
Sum of electronic and thermal Energies -932.598175 Eh
Sum of electronic and thermal Enthalpies -932.597231 Eh
Sum of electronic and thermal Free Energies -932.665228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9031 -4.6149 0.7378 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6060 -109.0607 -111.8050 -5.4314 2.3564 2.6649

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