GENERAL INFO

Title: 000270049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173948
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: -820.934003306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0828 -0.5495 0.4281 4.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4715 -115.0485 -102.6208 -7.7643 -10.1238 13.2576

JOB |

Energies

Energy Value Units
SCF Done: -820.933899056 Eh
Zero-point correction 0.255220 Eh
Thermal correction to Energy 0.271138 Eh
Thermal correction to Enthalpy 0.272082 Eh
Thermal correction to Gibbs Free Energy 0.209455 Eh
Sum of electronic and zero-point Energies -820.678679 Eh
Sum of electronic and thermal Energies -820.662761 Eh
Sum of electronic and thermal Enthalpies -820.661817 Eh
Sum of electronic and thermal Free Energies -820.724445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0838 -0.3873 0.5717 4.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0515 -123.1265 -97.2365 -1.6404 -12.2202 3.3085

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