GENERAL INFO

Title: 000279852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO5
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: -855.529672249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9197 3.8861 1.0755 7.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9141 -101.9158 -96.8416 -11.8626 -2.0890 -9.8284

JOB |

Energies

Energy Value Units
SCF Done: -855.529647666 Eh
Zero-point correction 0.206454 Eh
Thermal correction to Energy 0.222237 Eh
Thermal correction to Enthalpy 0.223181 Eh
Thermal correction to Gibbs Free Energy 0.161320 Eh
Sum of electronic and zero-point Energies -855.323193 Eh
Sum of electronic and thermal Energies -855.307411 Eh
Sum of electronic and thermal Enthalpies -855.306466 Eh
Sum of electronic and thermal Free Energies -855.368327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3827 -3.0179 -1.2052 7.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7942 -97.7179 -97.2223 10.4578 3.6469 -9.3936

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