GENERAL INFO

Title: 000294674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.618570386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4151 -3.6583 1.6091 4.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0900 -85.7805 -90.6166 -4.1459 -6.8462 -0.7737

JOB |

Energies

Energy Value Units
SCF Done: -743.618578800 Eh
Zero-point correction 0.218838 Eh
Thermal correction to Energy 0.234710 Eh
Thermal correction to Enthalpy 0.235654 Eh
Thermal correction to Gibbs Free Energy 0.174158 Eh
Sum of electronic and zero-point Energies -743.399741 Eh
Sum of electronic and thermal Energies -743.383869 Eh
Sum of electronic and thermal Enthalpies -743.382925 Eh
Sum of electronic and thermal Free Energies -743.444421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3338 3.6979 1.5878 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0968 -86.5878 -90.8814 -4.7786 6.5865 0.6302

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