GENERAL INFO

Title: 000223000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4
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: -780.432690042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2604 -0.6178 0.3521 4.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1688 -99.3901 -93.1831 -13.0475 0.7884 1.7257

JOB |

Energies

Energy Value Units
SCF Done: -780.432703915 Eh
Zero-point correction 0.201858 Eh
Thermal correction to Energy 0.216249 Eh
Thermal correction to Enthalpy 0.217193 Eh
Thermal correction to Gibbs Free Energy 0.160931 Eh
Sum of electronic and zero-point Energies -780.230846 Eh
Sum of electronic and thermal Energies -780.216455 Eh
Sum of electronic and thermal Enthalpies -780.215511 Eh
Sum of electronic and thermal Free Energies -780.271773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2921 -0.4805 0.0152 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7348 -98.7174 -92.8726 -14.7755 0.0181 0.0318

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