GENERAL INFO

Title: 000268200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO4
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: -819.612765239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7086 0.5115 0.4857 5.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5915 -101.1980 -97.3423 -11.6114 -6.4614 -2.1737

JOB |

Energies

Energy Value Units
SCF Done: -819.612789369 Eh
Zero-point correction 0.228787 Eh
Thermal correction to Energy 0.245847 Eh
Thermal correction to Enthalpy 0.246791 Eh
Thermal correction to Gibbs Free Energy 0.180693 Eh
Sum of electronic and zero-point Energies -819.384002 Eh
Sum of electronic and thermal Energies -819.366943 Eh
Sum of electronic and thermal Enthalpies -819.365998 Eh
Sum of electronic and thermal Free Energies -819.432096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7045 -0.5590 -0.4751 5.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3463 -102.7952 -96.4695 13.0254 -1.0537 1.0649

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