GENERAL INFO

Title: 000211243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.681767844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6173 -2.0929 -2.6780 4.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5273 -97.3615 -89.5575 -3.7172 6.6397 -2.2112

JOB |

Energies

Energy Value Units
SCF Done: -781.681712684 Eh
Zero-point correction 0.226238 Eh
Thermal correction to Energy 0.241700 Eh
Thermal correction to Enthalpy 0.242644 Eh
Thermal correction to Gibbs Free Energy 0.181383 Eh
Sum of electronic and zero-point Energies -781.455475 Eh
Sum of electronic and thermal Energies -781.440013 Eh
Sum of electronic and thermal Enthalpies -781.439069 Eh
Sum of electronic and thermal Free Energies -781.500330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5544 -2.2348 -2.6236 4.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1011 -97.6176 -89.9146 -2.8358 7.0762 -1.7351

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