GENERAL INFO

Title: 000211246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126412
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: -820.915901321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8432 -2.0173 0.2154 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1370 -104.5125 -92.3577 7.6218 -11.8559 10.7687

JOB |

Energies

Energy Value Units
SCF Done: -820.915923657 Eh
Zero-point correction 0.253189 Eh
Thermal correction to Energy 0.270754 Eh
Thermal correction to Enthalpy 0.271698 Eh
Thermal correction to Gibbs Free Energy 0.205575 Eh
Sum of electronic and zero-point Energies -820.662735 Eh
Sum of electronic and thermal Energies -820.645169 Eh
Sum of electronic and thermal Enthalpies -820.644225 Eh
Sum of electronic and thermal Free Energies -820.710349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8330 1.7004 1.1151 2.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7868 -93.7791 -103.1210 1.2114 14.1178 -11.4505

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