GENERAL INFO

Title: 000235657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137151
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: -820.828259738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5920 3.5513 3.4652 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5157 -100.2314 -102.1559 8.1969 9.7120 -1.0142

JOB |

Energies

Energy Value Units
SCF Done: -820.828243010 Eh
Zero-point correction 0.252992 Eh
Thermal correction to Energy 0.270191 Eh
Thermal correction to Enthalpy 0.271135 Eh
Thermal correction to Gibbs Free Energy 0.204776 Eh
Sum of electronic and zero-point Energies -820.575251 Eh
Sum of electronic and thermal Energies -820.558052 Eh
Sum of electronic and thermal Enthalpies -820.557108 Eh
Sum of electronic and thermal Free Energies -820.623467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6056 4.9326 -0.4044 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4481 -101.4283 -100.1867 13.8254 -0.4288 0.2435

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