GENERAL INFO

Title: 000254732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157088
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: -819.731029637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8677 -4.6291 -0.3913 6.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5050 -103.5062 -99.4036 -12.1506 -2.5384 0.5308

JOB |

Energies

Energy Value Units
SCF Done: -819.731001156 Eh
Zero-point correction 0.230647 Eh
Thermal correction to Energy 0.247315 Eh
Thermal correction to Enthalpy 0.248259 Eh
Thermal correction to Gibbs Free Energy 0.184166 Eh
Sum of electronic and zero-point Energies -819.500354 Eh
Sum of electronic and thermal Energies -819.483686 Eh
Sum of electronic and thermal Enthalpies -819.482742 Eh
Sum of electronic and thermal Free Energies -819.546835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7235 4.7604 0.1151 6.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6178 -104.4188 -99.6125 -11.0940 0.9923 -0.1691

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