GENERAL INFO

Title: 000295486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.919066003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0397 0.3896 -1.0559 2.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0177 -103.8019 -95.4465 -5.7128 0.0322 2.5375

JOB |

Energies

Energy Value Units
SCF Done: -820.919030206 Eh
Zero-point correction 0.253813 Eh
Thermal correction to Energy 0.271258 Eh
Thermal correction to Enthalpy 0.272202 Eh
Thermal correction to Gibbs Free Energy 0.205266 Eh
Sum of electronic and zero-point Energies -820.665217 Eh
Sum of electronic and thermal Energies -820.647772 Eh
Sum of electronic and thermal Enthalpies -820.646828 Eh
Sum of electronic and thermal Free Energies -820.713764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9753 0.5962 -1.0819 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6626 -96.1740 -103.2491 -3.8628 -3.0074 -3.8595

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