GENERAL INFO

Title: 000290381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182648
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: -820.795604434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -3.9062 -5.6726 6.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0526 -114.4341 -99.2371 4.5332 2.7945 4.3413

JOB |

Energies

Energy Value Units
SCF Done: -820.795595739 Eh
Zero-point correction 0.251050 Eh
Thermal correction to Energy 0.267829 Eh
Thermal correction to Enthalpy 0.268773 Eh
Thermal correction to Gibbs Free Energy 0.204045 Eh
Sum of electronic and zero-point Energies -820.544546 Eh
Sum of electronic and thermal Energies -820.527767 Eh
Sum of electronic and thermal Enthalpies -820.526823 Eh
Sum of electronic and thermal Free Energies -820.591551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 -3.6896 -5.8153 6.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8587 -115.1063 -99.4073 2.6970 3.3209 3.4696

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