GENERAL INFO

Title: 000255675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156330
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: -820.893965184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0815 -0.5492 -0.9532 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4239 -86.4100 -105.1909 12.0619 4.0833 -3.2315

JOB |

Energies

Energy Value Units
SCF Done: -820.893959862 Eh
Zero-point correction 0.252630 Eh
Thermal correction to Energy 0.270362 Eh
Thermal correction to Enthalpy 0.271307 Eh
Thermal correction to Gibbs Free Energy 0.204621 Eh
Sum of electronic and zero-point Energies -820.641330 Eh
Sum of electronic and thermal Energies -820.623597 Eh
Sum of electronic and thermal Enthalpies -820.622653 Eh
Sum of electronic and thermal Free Energies -820.689339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0928 -0.3351 -1.0358 1.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8222 -87.0526 -105.7467 11.0414 6.2205 -0.3524

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